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

• ChemBase编号: 544987
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1ncn[nH]1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ncn[nH]2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-12-8-15(10-21-20(26)19-22-11-23-25-19)18-16(9-12)13(2)17(24-18)14-6-4-3-5-7-14/h3-9,11,24H,10H2,1-2H3,(H,21,26)(H,22,23,25)
• InChIKey: LEGKWWNFQIMSRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1902146
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3815844
• LogD (pH = 7.4): 2.369276
• Log P: 3.4600759
• 摩尔折射率: 103.167 cm^3
• 极化性: 40.235535 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 3.23
• LOG S: -4.48
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4