2-{5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 626499
• 分子式: C18H24FN3OS
• 平均质量: 349.4660632
• 单一同位素质量: 349.16241162
• SMILES: C1(c2nc(nn2CCO)CCSC)(C(C1)(C)C)c1c(F)cccc1
• Canonical SMILES: OCCn1nc(nc1C1(CC1(C)C)c1ccccc1F)CCSC
• InChI: InChI=1S/C18H24FN3OS/c1-17(2)12-18(17,13-6-4-5-7-14(13)19)16-20-15(8-11-24-3)21-22(16)9-10-23/h4-7,23H,8-12H2,1-3H3
• InChIKey: XDLIQIVNWLKREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.386746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9514132
• LogD (pH = 7.4): 3.9515207
• Log P: 3.951522
• 摩尔折射率: 118.3038 cm^3
• 极化性: 36.64071 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.27
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7