1-{2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 430775
• 分子式: C25H21N3O2
• 平均质量: 395.45314
• 单一同位素质量: 395.16337693
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccccc1C(=O)C
• InChI: InChI=1S/C25H21N3O2/c1-16(29)17-8-2-3-10-20(17)25(30)28-15-13-19-18-9-4-5-11-21(18)27-23(19)24(28)22-12-6-7-14-26-22/h2-12,14,24,27H,13,15H2,1H3
• InChIKey: WUUJRUWBEXPGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}ethanone
• 别名: 1-(2-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.977963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.406762
• LogD (pH = 7.4): 3.41217
• Log P: 3.4122393
• 摩尔折射率: 115.8976 cm^3
• 极化性: 45.199406 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.05
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3