N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 558798
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(C(=O)NC(c2c(cc(cc2)C)C)c2cnccc2)ncn[nH]1
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1cccnc1)NC(=O)c1[nH]ncn1
• InChI: InChI=1S/C17H17N5O/c1-11-5-6-14(12(2)8-11)15(13-4-3-7-18-9-13)21-17(23)16-19-10-20-22-16/h3-10,15H,1-2H3,(H,21,23)(H,19,20,22)
• InChIKey: TWYNCJALACIGCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2166932
• LogD (pH = 7.4): 1.2635385
• Log P: 2.1623302
• 摩尔折射率: 89.1927 cm^3
• 极化性: 32.75456 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.197966

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -1.54
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4