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

• ChemBase编号: 541618
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-cyanopyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopentylpropanamide
• IUPAC传统名: 3-[5-(5-cyanopyridin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopentylpropanamide
• 别名: 3-[5-(5-cyano-2-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 15.30793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.002154
• LogD (pH = 7.4): 2.0026026
• Log P: 2.0026083
• 摩尔折射率: 119.2716 cm^3
• 极化性: 40.575146 Å^3
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.39
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 5