1-[(2-methylphenyl)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 413591
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1C)Cc1cccc(n1)C
• InChI: InChI=1S/C20H23N5O/c1-14-7-4-5-9-17(14)12-25-13-19(23-24-25)20(26)22-16(3)11-18-10-6-8-15(2)21-18/h4-10,13,16H,11-12H2,1-3H3,(H,22,26)
• InChIKey: ZBXZELUVVNHGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9051745
• LogD (pH = 7.4): 3.0885687
• Log P: 3.0915217
• 摩尔折射率: 112.2185 cm^3
• 极化性: 38.204155 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.09
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6