1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-ol

• ChemBase编号: 818671
• 分子式: C19H20FN3OS
• 平均质量: 357.4450032
• 单一同位素质量: 357.1311115
• SMILES: n1(nc(c(c1)CN1CC(C1)O)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: OC1CN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C19H20FN3OS/c1-12-7-16(13(2)25-12)19-14(8-22-10-15(24)11-22)9-23(21-19)18-6-4-3-5-17(18)20/h3-7,9,15,24H,8,10-11H2,1-2H3
• InChIKey: PNEFKQQVEQSXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}azetidin-3-ol
• 别名: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.792506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6236742
• LogD (pH = 7.4): 4.416646
• Log P: 4.4465423
• 摩尔折射率: 99.1549 cm^3
• 极化性: 38.969315 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.69
• LOG S: -3.95
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4