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

• ChemBase编号: 682064
• 分子式: C22H19ClN4O
• 平均质量: 390.86546
• 单一同位素质量: 390.12473893
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C22H19ClN4O/c23-16-7-8-19-18(11-16)20(15-5-2-1-3-6-15)21(25-19)22(28)26-9-4-10-27-14-24-12-17(27)13-26/h1-3,5-8,11-12,14,25H,4,9-10,13H2
• InChIKey: CNRCYQSTWOGJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-phenyl-1H-indole
• IUPAC传统名: 5-chloro-2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-phenyl-1H-indole
• 别名: 8-[(5-chloro-3-phenyl-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: 12.270875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7042904
• LogD (pH = 7.4): 3.146914
• Log P: 3.1793864
• 摩尔折射率: 111.0728 cm^3
• 极化性: 44.24829 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.57
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2