1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 679902
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCc1cn(nc1)C
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H19ClN4O/c1-22-10-12(9-20-22)2-5-18(24)23-7-6-17-15(11-23)14-8-13(19)3-4-16(14)21-17/h3-4,8-10,21H,2,5-7,11H2,1H3
• InChIKey: JGQSVSZHNFEOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 8-chloro-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.282197
• LogD (pH = 7.4): 2.282299
• Log P: 2.2823002
• 摩尔折射率: 106.287 cm^3
• 极化性: 37.07665 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.83
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3