4-{1-cyclohexyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 741114
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: n1n(c(nc1c1ccncc1)CSC)C1CCCCC1
• Canonical SMILES: CSCc1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C15H20N4S/c1-20-11-14-17-15(12-7-9-16-10-8-12)18-19(14)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3
• InChIKey: GJVBECPVESBUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{1-cyclohexyl-5-[(methylsulfanyl)methyl]-1,2,4-triazol-3-yl}pyridine
• 别名: 4-{1-cyclohexyl-5-[(methylthio)methyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.249817
• LogD (pH = 7.4): 3.250944
• Log P: 3.2509582
• 摩尔折射率: 105.3248 cm^3
• 极化性: 32.620216 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.11
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4