6-cyano-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 835004
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(C#N)cc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c22-12-17-8-7-16(13-23-17)21(28)24-14-18-11-20-15-26(9-4-10-27(20)25-18)19-5-2-1-3-6-19/h7-8,11,13,19H,1-6,9-10,14-15H2,(H,24,28)
• InChIKey: ATRCQVDNBMUTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-cyano-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• Synonyms: 6-cyano-N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.419563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7320859
• LogD (pH = 7.4): 1.0411495
• Log P: 1.8547446
• Molar Refractivity: 118.5504 cm^3
• Polarizability: 40.7484 Å^3
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.98
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4