1-cyclohexyl-3-(oxolan-3-yl)-5-[(phenylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 535974
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1n(c(nc1C1COCC1)CSc1ccccc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1CSc1ccccc1)C1COCC1
• InChI: InChI=1S/C19H25N3OS/c1-3-7-16(8-4-1)22-18(14-24-17-9-5-2-6-10-17)20-19(21-22)15-11-12-23-13-15/h2,5-6,9-10,15-16H,1,3-4,7-8,11-14H2
• InChIKey: HZKBOQILKHCPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(oxolan-3-yl)-5-[(phenylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-(oxolan-3-yl)-5-[(phenylsulfanyl)methyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[(phenylthio)methyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1172085
• LogD (pH = 7.4): 4.117234
• Log P: 4.117234
• 摩尔折射率: 110.6159 cm^3
• 极化性: 38.221706 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.83
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5