1-[(2-methylphenyl)methyl]-N-[1-(4-methylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 665659
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C21H24N4O/c1-4-19(17-11-9-15(2)10-12-17)22-21(26)20-14-25(24-23-20)13-18-8-6-5-7-16(18)3/h5-12,14,19H,4,13H2,1-3H3,(H,22,26)
• InChIKey: OOUCTEPOMNFACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[1-(4-methylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[1-(4-methylphenyl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[1-(4-methylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.826112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8952827
• LogD (pH = 7.4): 4.895269
• Log P: 4.895283
• 摩尔折射率: 115.1719 cm^3
• 极化性: 39.102333 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5