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

• ChemBase编号: 318879
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCc1nc(sc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5OS/c26-19(18-13-25(24-23-18)17-10-6-1-2-7-11-17)21-12-16-14-27-20(22-16)15-8-4-3-5-9-15/h3-5,8-9,13-14,17H,1-2,6-7,10-12H2,(H,21,26)
• InChIKey: HWJLWUJEHFAHBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.510753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2136345
• LogD (pH = 7.4): 4.2137127
• Log P: 4.213744
• 摩尔折射率: 126.9371 cm^3
• 极化性: 40.672913 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5