1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 540179
• 分子式: C20H17ClN4O
• 平均质量: 364.82818
• 单一同位素质量: 364.10908886
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)Cc1n3c(nc1)cccc3)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C20H17ClN4O/c21-13-4-5-17-15(9-13)16-12-24(8-6-18(16)23-17)20(26)10-14-11-22-19-3-1-2-7-25(14)19/h1-5,7,9,11,23H,6,8,10,12H2
• InChIKey: YQTRAEMWEXPFHP-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}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 8-chloro-2-(imidazo[1,2-a]pyridin-3-ylacetyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4391115
• LogD (pH = 7.4): 2.0860853
• Log P: 2.1161764
• 摩尔折射率: 102.5385 cm^3
• 极化性: 39.62363 Å^3
• 极化表面积: 53.4 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: 3.18
• LOG S: -5.69
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2