N-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

• ChemBase编号: 746655
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c(nc(n1)C)CNC(=O)c1ccccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1CNC(=O)c1ccccc1)C
• InChI: InChI=1S/C18H18N4O/c1-13-7-6-10-16(11-13)22-17(20-14(2)21-22)12-19-18(23)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,19,23)
• InChIKey: HTJWXEMMKSZZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}benzamide
• IUPAC传统名: N-{[5-methyl-2-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: N-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.8124485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2420092
• LogD (pH = 7.4): 3.2420251
• Log P: 3.2420254
• 摩尔折射率: 91.1741 cm^3
• 极化性: 34.317093 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: 3.15
• LOG S: -4.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4