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

• ChemBase编号: 593338
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C19H19ClN4O2/c20-17-9-5-4-8-16(17)13-24-14-18(21-22-24)19(26)23(10-11-25)12-15-6-2-1-3-7-15/h1-9,14,25H,10-13H2
• InChIKey: OAOQKDVLGMQLLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0669615
• LogD (pH = 7.4): 3.0669618
• Log P: 3.0669618
• 摩尔折射率: 112.1405 cm^3
• 极化性: 38.08218 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7