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

• ChemBase编号: 407962
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C21H22FN3O/c1-15-4-2-7-19(10-15)25-13-17(12-24-9-8-20(26)14-24)21(23-25)16-5-3-6-18(22)11-16/h2-7,10-11,13,20,26H,8-9,12,14H2,1H3/t20-/m1/s1
• InChIKey: SLTWQTDNRMJFSJ-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0721943
• LogD (pH = 7.4): 2.8234072
• Log P: 3.9477599
• 摩尔折射率: 101.8431 cm^3
• 极化性: 40.411564 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.72
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4