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

• ChemBase编号: 365737
• 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(CC(c1ccccc1)O)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C19H19ClN4O2/c1-23(13-18(25)15-5-3-2-4-6-15)19(26)17-12-24(22-21-17)11-14-7-9-16(20)10-8-14/h2-10,12,18,25H,11,13H2,1H3
• InChIKey: WSYVWXHKWCAVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(2-hydroxy-2-phenylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1267285
• LogD (pH = 7.4): 3.1267288
• Log P: 3.1267288
• 摩尔折射率: 111.8107 cm^3
• 极化性: 38.07443 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.15
• LOG S: -4.52
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6