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N-[(4-fluorophenyl)methyl]-5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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ChemBase ID:
370948
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Molecular Formular:
C23H31FN4O2
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Molecular Mass:
414.5162432
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Monoisotopic Mass:
414.24310447
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)NCc1ccc(F)cc1
Canonical SMILES:
Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C
InChI:
InChI=1S/C23H31FN4O2/c1-28-20-10-9-18(26-15-23(30)11-3-2-4-12-23)13-19(20)21(27-28)22(29)25-14-16-5-7-17(24)8-6-16/h5-8,18,26,30H,2-4,9-15H2,1H3,(H,25,29)
InChIKey:
HSIWIZNWKOUPPK-UHFFFAOYSA-N
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Cite this record
CBID:370948 http://www.chembase.cn/molecule-370948.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4-fluorophenyl)methyl]-5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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IUPAC Traditional name
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N-[(4-fluorophenyl)methyl]-5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
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Synonyms
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N-(4-fluorobenzyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.039304
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-0.26241946
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LogD (pH = 7.4)
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0.79825515
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Log P
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2.9167128
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Molar Refractivity
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126.2049 cm3
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Polarizability
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43.637417 Å3
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Polar Surface Area
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79.18 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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3.21
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LOG S
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-5.72
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Polar Surface Area
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79.18 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent