1-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 429456
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c12C(N(C(=O)Cn3ncnc3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cncn1
• InChI: InChI=1S/C23H23N5O3/c1-30-19-9-5-7-17(23(19)31-2)22-21-16(15-6-3-4-8-18(15)26-21)10-11-28(22)20(29)12-27-14-24-13-25-27/h3-9,13-14,22,26H,10-12H2,1-2H3
• InChIKey: IMWZCDSYKVSTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(2,3-dimethoxyphenyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.178094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.084797
• LogD (pH = 7.4): 2.0849988
• Log P: 2.0850015
• 摩尔折射率: 127.9311 cm^3
• 极化性: 45.355686 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.61
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 3