1-cyclohexyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 342326
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C17H22N4OS/c1-23-15-9-5-6-13(10-15)11-18-17(22)16-12-21(20-19-16)14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3,(H,18,22)
• InChIKey: GVELEIQHLNLMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[3-(methylthio)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.687454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6323571
• LogD (pH = 7.4): 3.6323376
• Log P: 3.6323576
• 摩尔折射率: 105.3072 cm^3
• 极化性: 35.66118 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4