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

• ChemBase编号: 536726
• 分子式: C16H16ClN5OS
• 平均质量: 361.84914
• 单一同位素质量: 361.07640884
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C16H16ClN5OS/c1-11-15(24-10-19-11)6-7-18-16(23)14-9-22(21-20-14)8-12-2-4-13(17)5-3-12/h2-5,9-10H,6-8H2,1H3,(H,18,23)
• InChIKey: UFQWRSDDQSCYAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.744323
• LogD (pH = 7.4): 2.7446287
• Log P: 2.7446513
• 摩尔折射率: 105.4009 cm^3
• 极化性: 35.211796 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: 2.09
• LOG S: -5.47
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6