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N-[(4-fluorophenyl)methyl]-1-methyl-5-{[2-(pyridin-3-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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ChemBase ID:
470054
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Molecular Formular:
C23H26FN5O
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Molecular Mass:
407.4838432
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Monoisotopic Mass:
407.2121387
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)C)CCC(C2)NCCc1cnccc1)C(=O)NCc1ccc(F)cc1
Canonical SMILES:
Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCCc1cccnc1)CC2)C
InChI:
InChI=1S/C23H26FN5O/c1-29-21-9-8-19(26-12-10-16-3-2-11-25-14-16)13-20(21)22(28-29)23(30)27-15-17-4-6-18(24)7-5-17/h2-7,11,14,19,26H,8-10,12-13,15H2,1H3,(H,27,30)
InChIKey:
CZFOYVBMOMBLCG-UHFFFAOYSA-N
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Cite this record
CBID:470054 http://www.chembase.cn/molecule-470054.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4-fluorophenyl)methyl]-1-methyl-5-{[2-(pyridin-3-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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IUPAC Traditional name
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N-[(4-fluorophenyl)methyl]-1-methyl-5-{[2-(pyridin-3-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
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Synonyms
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N-(4-fluorobenzyl)-1-methyl-5-{[2-(3-pyridinyl)ethyl]amino}-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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14.272027
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.5222966
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LogD (pH = 7.4)
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0.42823553
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Log P
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2.6792374
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Molar Refractivity
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126.2195 cm3
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Polarizability
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43.14184 Å3
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Polar Surface Area
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71.84 Å2
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Rotatable Bonds
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7
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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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2
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Log P
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2.11
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LOG S
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-5.7
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Polar Surface Area
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71.84 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent