5-acetyl-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 717298
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NC(CNc1cc(Cl)ccc1)(C)C
• Canonical SMILES: Clc1cccc(c1)NCC(NC(=O)c1nn2c(c1)CN(CCC2)C(=O)C)(C)C
• InChI: InChI=1S/C20H26ClN5O2/c1-14(27)25-8-5-9-26-17(12-25)11-18(24-26)19(28)23-20(2,3)13-22-16-7-4-6-15(21)10-16/h4,6-7,10-11,22H,5,8-9,12-13H2,1-3H3,(H,23,28)
• InChIKey: OGCSKSYEEGQZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-{2-[(3-chlorophenyl)amino]-1,1-dimethylethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.269216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3946166
• LogD (pH = 7.4): 1.4134494
• Log P: 1.413695
• 摩尔折射率: 122.2969 cm^3
• 极化性: 41.510033 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.31
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5