1,7-dimethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 713039
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCc1nc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-13-7-6-10-15-11-16(25(2)18(13)15)20(26)21-12-17-22-19(24-23-17)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: KYHCOYUUQDGRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide
• 别名: 1,7-dimethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.050599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6274207
• LogD (pH = 7.4): 3.5437102
• Log P: 3.6286151
• 摩尔折射率: 113.1472 cm^3
• 极化性: 39.55026 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.91
• LOG S: -4.2
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4