1-(3-fluorophenyl)-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 569105
• 分子式: C18H20FN5S
• 平均质量: 357.4483032
• 单一同位素质量: 357.14234489
• SMILES: c1(C2(CC2)Cn2cncc2)n(nc(n1)CCSC)c1cc(F)ccc1
• Canonical SMILES: CSCCc1nn(c(n1)C1(CC1)Cn1cncc1)c1cccc(c1)F
• InChI: InChI=1S/C18H20FN5S/c1-25-10-5-16-21-17(18(6-7-18)12-23-9-8-20-13-23)24(22-16)15-4-2-3-14(19)11-15/h2-4,8-9,11,13H,5-7,10,12H2,1H3
• InChIKey: JDPOUUWGMPBRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-fluorophenyl)-5-[1-(imidazol-1-ylmethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(3-fluorophenyl)-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-[2-(methylthio)ethyl]-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): 3.0951593
• LogD (pH = 7.4): 3.669644
• Log P: 3.744613
• 摩尔折射率: 99.2796 cm^3
• 极化性: 37.573368 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.05
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7