N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 545256
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)c1ccc(n2cnnc2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H19N5O/c1-14(19-11-16-5-3-4-6-18(16)23-19)24(2)20(26)15-7-9-17(10-8-15)25-12-21-22-13-25/h3-14,23H,1-2H3
• InChIKey: XCKXWWQTSZFNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.578172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2336264
• LogD (pH = 7.4): 2.2337606
• Log P: 2.2337623
• 摩尔折射率: 113.0898 cm^3
• 极化性: 39.70767 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4