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

• ChemBase编号: 406470
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5OS/c26-20(18-13-25(24-23-18)17-9-5-2-6-10-17)21-12-16-14-27-19(22-16)11-15-7-3-1-4-8-15/h1,3-4,7-8,13-14,17H,2,5-6,9-12H2,(H,21,26)
• InChIKey: IYMTUBQUCYVSFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.515877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7014077
• LogD (pH = 7.4): 3.701775
• Log P: 3.7018096
• 摩尔折射率: 116.3971 cm^3
• 极化性: 39.922047 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: 3.13
• LOG S: -6.17
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6