N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 420616
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN(C(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)CN(C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C20H19N5O/c1-14-6-7-19-18(8-14)16(10-21-19)11-24(2)20(26)15-4-3-5-17(9-15)25-12-22-23-13-25/h3-10,12-13,21H,11H2,1-2H3
• InChIKey: KAFVJTBFDJEWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-[(5-methyl-1H-indol-3-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.228806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4104717
• LogD (pH = 7.4): 2.410606
• Log P: 2.4106076
• 摩尔折射率: 113.8347 cm^3
• 极化性: 39.62761 Å^3
• 极化表面积: 66.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.29
• 极化表面积: 66.81 Å^2