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

• ChemBase编号: 418850
• 分子式: C15H14ClN5OS
• 平均质量: 347.82256
• 单一同位素质量: 347.06075877
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1cscn1
• InChI: InChI=1S/C15H14ClN5OS/c16-13-4-2-1-3-11(13)7-21-8-14(19-20-21)15(22)17-6-5-12-9-23-10-18-12/h1-4,8-10H,5-7H2,(H,17,22)
• InChIKey: CLWOCXDXVQFQLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5103757
• LogD (pH = 7.4): 2.5106428
• Log P: 2.510665
• 摩尔折射率: 100.3371 cm^3
• 极化性: 33.468063 Å^3
• 极化表面积: 72.7 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: 1.64
• LOG S: -4.64
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6