N-(2,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 341385
• 分子式: C12H14N4O
• 平均质量: 230.26576
• 单一同位素质量: 230.11676109
• SMILES: c1(nc(n[nH]1)C)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1[nH]nc(n1)C
• InChI: InChI=1S/C12H14N4O/c1-7-4-5-10(8(2)6-7)14-12(17)11-13-9(3)15-16-11/h4-6H,1-3H3,(H,14,17)(H,13,15,16)
• InChIKey: PDKJPBLHFPCSFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8355412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5842702
• LogD (pH = 7.4): 1.9767945
• Log P: 2.6033137
• 摩尔折射率: 68.637 cm^3
• 极化性: 24.17783 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2