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

• ChemBase编号: 699040
• 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(c1nc(C#N)ccc1)C2
• Canonical SMILES: N#Cc1cccc(n1)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H26N6O/c22-14-18-7-3-8-20(23-18)26-11-4-12-27-19(15-26)13-17(25-27)9-10-21(28)24-16-5-1-2-6-16/h3,7-8,13,16H,1-2,4-6,9-12,15H2,(H,24,28)
• InChIKey: AIUNOYPRBFDOBX-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.317981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3881428
• LogD (pH = 7.4): 2.3884547
• Log P: 2.3884587
• 摩尔折射率: 118.8996 cm^3
• 极化性: 40.581085 Å^3
• 极化表面积: 86.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.04
• 极化表面积: 86.84 Å^2