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

• ChemBase编号: 319813
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1nnn(c1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H19ClN4O2/c1-23(11-15-4-3-5-17(10-15)26-2)19(25)18-13-24(22-21-18)12-14-6-8-16(20)9-7-14/h3-10,13H,11-12H2,1-2H3
• InChIKey: WOGVVWZLWGWIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(3-methoxybenzyl)-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): 3.5993924
• LogD (pH = 7.4): 3.5993924
• Log P: 3.5993924
• 摩尔折射率: 112.3114 cm^3
• 极化性: 38.13101 Å^3
• 极化表面积: 60.25 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: 2.98
• LOG S: -4.14
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5