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

• ChemBase编号: 379562
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1(nc(c(c1)CN1C[C@@H](CC1)O)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CC[C@H](C1)O)c1ccccc1C
• InChI: InChI=1S/C22H24FN3O2/c1-15-5-3-4-6-20(15)26-13-17(12-25-10-9-18(27)14-25)22(24-26)16-7-8-21(28-2)19(23)11-16/h3-8,11,13,18,27H,9-10,12,14H2,1-2H3/t18-/m1/s1
• InChIKey: HIHVFPGWJCSNCF-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9820819
• LogD (pH = 7.4): 2.7449534
• Log P: 3.7900887
• 摩尔折射率: 108.3063 cm^3
• 极化性: 42.910324 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.72
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4