3-[5-(5-cyanopyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopentylpropanamide

• ChemBase ID: 541618
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(c1ncc(C#N)cc1)C2
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H26N6O/c22-13-16-6-8-20(23-14-16)26-10-3-11-27-19(15-26)12-18(25-27)7-9-21(28)24-17-4-1-2-5-17/h6,8,12,14,17H,1-5,7,9-11,15H2,(H,24,28)
• InChIKey: FVZOFUFCJSEKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-cyanopyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopentylpropanamide
• IUPAC Traditional name: 3-[5-(5-cyanopyridin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopentylpropanamide
• Synonyms: 3-[5-(5-cyano-2-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopentylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.002154
• LogD (pH = 7.4): 2.0026026
• Log P: 2.0026083
• Molar Refractivity: 119.2716 cm^3
• Polarizability: 40.575146 Å^3
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -3.39
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 5