1-[1-(3-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propan-1-ol

• ChemBase编号: 389906
• 分子式: C15H20FN3O2S
• 平均质量: 325.4016032
• 单一同位素质量: 325.12602612
• SMILES: n1(c(nc(n1)CCOC)C(CCSC)O)c1cc(F)ccc1
• Canonical SMILES: COCCc1nn(c(n1)C(CCSC)O)c1cccc(c1)F
• InChI: InChI=1S/C15H20FN3O2S/c1-21-8-6-14-17-15(13(20)7-9-22-2)19(18-14)12-5-3-4-11(16)10-12/h3-5,10,13,20H,6-9H2,1-2H3
• InChIKey: IRKZYBJIBZXFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propan-1-ol
• IUPAC传统名: 1-[2-(3-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-(methylsulfanyl)propan-1-ol
• 别名: 1-[1-(3-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-3-(methylthio)propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.352295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4899173
• LogD (pH = 7.4): 2.4899218
• Log P: 2.4899225
• 摩尔折射率: 87.3129 cm^3
• 极化性: 33.38474 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.71
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 8