1-[(4-chlorophenyl)methyl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 676330
• 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)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1nnn(c1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H20ClN5O/c1-3-14-6-9-17(21-10-14)12-24(2)19(26)18-13-25(23-22-18)11-15-4-7-16(20)8-5-15/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: MQHKHBCTRYFGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5300229
• LogD (pH = 7.4): 3.5782003
• Log P: 3.5788531
• 摩尔折射率: 112.8113 cm^3
• 极化性: 38.316563 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.59
• LOG S: -4.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5