3-{5-[(3-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide

• ChemBase编号: 661538
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H25N5O/c22-13-16-3-1-4-17(11-16)14-25-9-2-10-26-20(15-25)12-19(24-26)7-8-21(27)23-18-5-6-18/h1,3-4,11-12,18H,2,5-10,14-15H2,(H,23,27)
• InChIKey: CZIZWGUHJHZOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{5-[(3-cyanophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide
• 别名: 3-[5-(3-cyanobenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.465451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35988706
• LogD (pH = 7.4): 1.25049
• Log P: 1.5700388
• 摩尔折射率: 116.0271 cm^3
• 极化性: 40.00599 Å^3
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.6
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 6