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

• ChemBase编号: 378643
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccc(cc1)Cl)Cc1cccc(n1)C
• InChI: InChI=1S/C19H20ClN5O/c1-13-4-3-5-17(21-13)10-14(2)22-19(26)18-12-25(24-23-18)11-15-6-8-16(20)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,22,26)
• InChIKey: OKMBHIKUHMXLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-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: 11.832417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9957976
• LogD (pH = 7.4): 3.179192
• Log P: 3.182145
• 摩尔折射率: 111.9821 cm^3
• 极化性: 38.319218 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: 2.61
• LOG S: -5.72
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6