2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3,5,7-trimethyl-1H-indole

• ChemBase编号: 432315
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H22N4O/c1-12-7-13(2)17-16(8-12)14(3)18(21-17)19(24)22-5-4-6-23-11-20-9-15(23)10-22/h7-9,11,21H,4-6,10H2,1-3H3
• InChIKey: SJKVULFYMMDSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3,5,7-trimethyl-1H-indole
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3,5,7-trimethyl-1H-indole
• 别名: 8-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 14.047833
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9932846
• LogD (pH = 7.4): 2.4359133
• Log P: 2.4683807
• 摩尔折射率: 96.2554 cm^3
• 极化性: 36.710606 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.34
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1