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

• ChemBase编号: 656251
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5OS/c27-21(19-14-26(25-24-19)13-17-9-5-2-6-10-17)22-12-18-15-28-20(23-18)11-16-7-3-1-4-8-16/h1,3-4,7-8,14-15,17H,2,5-6,9-13H2,(H,22,27)
• InChIKey: XMPZNIDQYSTGOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.08

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.522206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0164204
• LogD (pH = 7.4): 4.016788
• Log P: 4.0168223
• 摩尔折射率: 121.1279 cm^3
• 极化性: 41.759285 Å^3
• 极化表面积: 72.7 Å^2