1-[1-(4-methoxy-2,3-dimethylphenyl)-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: 608792
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c12C(N(C(=O)Cn3ncnc3)CCc1c1c([nH]2)cccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cncn1
• InChI: InChI=1S/C24H25N5O2/c1-15-16(2)21(31-3)9-8-17(15)24-23-19(18-6-4-5-7-20(18)27-23)10-11-29(24)22(30)12-28-14-25-13-26-28/h4-9,13-14,24,27H,10-12H2,1-3H3
• InChIKey: IPWPGHRZAGJSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxy-2,3-dimethylphenyl)-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-(4-methoxy-2,3-dimethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(4-methoxy-2,3-dimethylphenyl)-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: 15.180064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.269311
• LogD (pH = 7.4): 3.269513
• Log P: 3.2695155
• 摩尔折射率: 131.5503 cm^3
• 极化性: 46.370777 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.36
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3