1-{5-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 434650
• 分子式: C23H19N3O2S
• 平均质量: 401.48086
• 单一同位素质量: 401.11979786
• SMILES: c12C(N(C(=O)c3sc(cc3)C(=O)C)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H19N3O2S/c1-14(27)19-9-10-20(29-19)23(28)26-13-11-16-15-6-2-3-7-17(15)25-21(16)22(26)18-8-4-5-12-24-18/h2-10,12,22,25H,11,13H2,1H3
• InChIKey: HAOORULJXIODMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.553654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4520829
• LogD (pH = 7.4): 3.4574907
• Log P: 3.45756
• 摩尔折射率: 112.5716 cm^3
• 极化性: 43.856804 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: 2.56
• LOG S: -5.73
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3