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

• ChemBase编号: 626999
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O/c1-16-6-8-20(9-7-16)25-14-19(13-24-11-10-21(26)15-24)22(23-25)18-5-3-4-17(2)12-18/h3-9,12,14,21,26H,10-11,13,15H2,1-2H3/t21-/m1/s1
• InChIKey: BDEDLEVNOSTMSF-OAQYLSRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3242724
• LogD (pH = 7.4): 3.0419135
• Log P: 4.3184795
• 摩尔折射率: 106.6679 cm^3
• 极化性: 42.604984 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: 4.21
• LOG S: -4.99
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4