1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-ol

• ChemBase编号: 648542
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1(nc(c(c1)CN1CC(C1)O)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CC(C1)O)c1ccccc1C
• InChI: InChI=1S/C21H22FN3O2/c1-14-5-3-4-6-19(14)25-11-16(10-24-12-17(26)13-24)21(23-25)15-7-8-20(27-2)18(22)9-15/h3-9,11,17,26H,10,12-13H2,1-2H3
• InChIKey: GFQYPQMGPHHUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}azetidin-3-ol
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.792507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.72846
• LogD (pH = 7.4): 3.6832018
• Log P: 3.730129
• 摩尔折射率: 103.4409 cm^3
• 极化性: 41.066483 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.38
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5