1-(2H-1,3-benzodioxol-5-yl)-N-(2-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 727490
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(n(nc(n1)C)c1cc2c(OCO2)cc1)C(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1nc(nn1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H18N4O3/c1-3-13-6-4-5-7-15(13)21-19(24)18-20-12(2)22-23(18)14-8-9-16-17(10-14)26-11-25-16/h4-10H,3,11H2,1-2H3,(H,21,24)
• InChIKey: SZWQHBLGGCIYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-(2-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-(2-ethylphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
• 别名: 1-(1,3-benzodioxol-5-yl)-N-(2-ethylphenyl)-3-methyl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4729595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8980072
• LogD (pH = 7.4): 3.8980038
• Log P: 3.8980074
• 摩尔折射率: 98.638 cm^3
• 极化性: 36.98076 Å^3
• 极化表面积: 78.27 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: 3.12
• LOG S: -4.42
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4