1-{2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 753127
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C21H26N4O2/c1-15-7-3-4-8-18(15)20-9-5-11-24(20)21(27)19-13-17-14-23(16(2)26)10-6-12-25(17)22-19/h3-4,7-8,13,20H,5-6,9-12,14H2,1-2H3
• InChIKey: GCOSZIPQXXDSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: 5-acetyl-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7651337
• LogD (pH = 7.4): 1.7651347
• Log P: 1.7651347
• 摩尔折射率: 115.914 cm^3
• 极化性: 39.502403 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2