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

• ChemBase编号: 835866
• 分子式: C20H16ClN5OS
• 平均质量: 409.89194
• 单一同位素质量: 409.07640884
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C20H16ClN5OS/c21-16-8-6-14(7-9-16)11-26-12-17(24-25-26)20(27)22-10-18-19(23-13-28-18)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2,(H,22,27)
• InChIKey: ALGPDWCAMWTZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3576646
• LogD (pH = 7.4): 4.3576636
• Log P: 4.3576956
• 摩尔折射率: 120.7082 cm^3
• 极化性: 42.480843 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: 3.31
• LOG S: -7.12
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6