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

• ChemBase编号: 835260
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(c1nc(cs1)C)C
• Canonical SMILES: CC(c1scc(n1)C)NC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C15H21N5OS/c1-10-9-22-15(16-10)11(2)17-14(21)13-8-20(19-18-13)12-6-4-3-5-7-12/h8-9,11-12H,3-7H2,1-2H3,(H,17,21)
• InChIKey: VILVZHYRNZKDRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.56154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.436106
• LogD (pH = 7.4): 2.4362059
• Log P: 2.436234
• 摩尔折射率: 96.1691 cm^3
• 极化性: 32.212547 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.27
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4