N-[(2,3-dimethylphenyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 697541
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c2cc(C(=O)NCc3c(c(ccc3)C)C)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1cccc(c1C)C
• InChI: InChI=1S/C18H18N4O/c1-13-5-3-7-16(14(13)2)10-19-18(23)15-6-4-8-17(9-15)22-11-20-21-12-22/h3-9,11-12H,10H2,1-2H3,(H,19,23)
• InChIKey: PJGMVGLFGZMEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(2,3-dimethylbenzyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.221929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.601455
• LogD (pH = 7.4): 2.6015892
• Log P: 2.6015909
• 摩尔折射率: 102.8927 cm^3
• 极化性: 34.330723 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.42
• LOG S: -3.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4