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

• ChemBase编号: 608166
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2Cl)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H17ClN4O/c1-20-15-5-2-4-14(18)13(15)8-16(20)17(23)21-6-3-7-22-11-19-9-12(22)10-21/h2,4-5,8-9,11H,3,6-7,10H2,1H3
• InChIKey: IJDWGDIMTARCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-indole
• IUPAC传统名: 4-chloro-2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-methylindole
• 别名: 8-[(4-chloro-1-methyl-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

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2807411
• LogD (pH = 7.4): 1.7233698
• Log P: 1.7558372
• 摩尔折射率: 90.8333 cm^3
• 极化性: 35.047024 Å^3
• 极化表面积: 43.06 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.05
• 极化表面积: 43.06 Å^2