N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide

• ChemBase ID: 702301
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1ncccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccccn1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(19-9-4-5-10-21-19)22-14-16-13-18-15-24(11-6-12-25(18)23-16)17-7-2-1-3-8-17/h4-5,9-10,13,17H,1-3,6-8,11-12,14-15H2,(H,22,26)
• InChIKey: VFGBVABIHVWAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5881985
• LogD (pH = 7.4): 1.1850535
• Log P: 1.9986484
• Molar Refractivity: 112.8288 cm^3
• Polarizability: 38.91016 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.35
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4