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N,1-dimethyl-5-({[1-(piperidin-1-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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ChemBase ID:
320755
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Molecular Formular:
C21H35N5O
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Molecular Mass:
373.5355
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Monoisotopic Mass:
373.28416077
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)NC
Canonical SMILES:
CNC(=O)c1nn(c2c1CC(NCC1(CCCC1)N1CCCCC1)CC2)C
InChI:
InChI=1S/C21H35N5O/c1-22-20(27)19-17-14-16(8-9-18(17)25(2)24-19)23-15-21(10-4-5-11-21)26-12-6-3-7-13-26/h16,23H,3-15H2,1-2H3,(H,22,27)
InChIKey:
AYYMHITZTORXHW-UHFFFAOYSA-N
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Cite this record
CBID:320755 http://www.chembase.cn/molecule-320755.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N,1-dimethyl-5-({[1-(piperidin-1-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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IUPAC Traditional name
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N,1-dimethyl-5-({[1-(piperidin-1-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
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Synonyms
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N,1-dimethyl-5-({[1-(1-piperidinyl)cyclopentyl]methyl}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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14.19325
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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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-3.017294
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LogD (pH = 7.4)
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-0.65844905
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Log P
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2.1640818
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Molar Refractivity
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120.6437 cm3
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Polarizability
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41.913597 Å3
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Polar Surface Area
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62.19 Å2
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Rotatable Bonds
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5
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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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2.63
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LOG S
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-3.73
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Polar Surface Area
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62.19 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent