1-cyclohexyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 357412
• 分子式: C18H29N5S
• 平均质量: 347.52136
• 单一同位素质量: 347.21436695
• SMILES: c1(n(nc(n1)CCSC)C1CCCCC1)CC(n1c(ncc1)C)C
• Canonical SMILES: CSCCc1nn(c(n1)CC(n1ccnc1C)C)C1CCCCC1
• InChI: InChI=1S/C18H29N5S/c1-14(22-11-10-19-15(22)2)13-18-20-17(9-12-24-3)21-23(18)16-7-5-4-6-8-16/h10-11,14,16H,4-9,12-13H2,1-3H3
• InChIKey: IQETYYRMCLIKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[2-(2-methylimidazol-1-yl)propyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.19
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.5370874
• LogD (pH = 7.4): 3.394507
• Log P: 3.634787
• 摩尔折射率: 112.2053 cm^3
• 极化性: 38.535435 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3