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

• ChemBase编号: 440945
• 分子式: C15H12Cl2N4OS
• 平均质量: 367.25298
• 单一同位素质量: 366.01088738
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H12Cl2N4OS/c16-12-4-2-1-3-10(12)8-21-9-13(19-20-21)15(22)18-7-11-5-6-14(17)23-11/h1-6,9H,7-8H2,(H,18,22)
• InChIKey: IXFRMYWRXPYRAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.54793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.216309
• LogD (pH = 7.4): 4.2162824
• Log P: 4.2163095
• 摩尔折射率: 101.8061 cm^3
• 极化性: 34.45699 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.63
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5