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

• ChemBase编号: 595410
• 分子式: C19H18ClFN4O2
• 平均质量: 388.8232232
• 单一同位素质量: 388.11023174
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C19H18ClFN4O2/c1-24(12-18(26)13-5-3-2-4-6-13)19(27)17-11-25(23-22-17)10-14-7-8-15(21)9-16(14)20/h2-9,11,18,26H,10,12H2,1H3
• InChIKey: GLGHXLZNBBZLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-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): 3.2694306
• LogD (pH = 7.4): 3.2694306
• Log P: 3.2694306
• 摩尔折射率: 112.0271 cm^3
• 极化性: 37.80604 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: 2.29
• LOG S: -4.41
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6