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

• ChemBase编号: 742902
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: n1(nc(c(c1)CN1C[C@@H](CC1)O)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O/c1-14-4-2-3-5-18(14)21-15(11-25-9-8-17(27)13-25)12-26(24-21)20-7-6-16(22)10-19(20)23/h2-7,10,12,17,27H,8-9,11,13H2,1H3/t17-/m1/s1
• InChIKey: ZKPJVAJUSUQIBB-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-{[1-(2,4-difluorophenyl)-3-(2-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): 1.2346913
• LogD (pH = 7.4): 2.989812
• Log P: 4.0904617
• 摩尔折射率: 102.0595 cm^3
• 极化性: 40.040485 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: 3.96
• LOG S: -4.67
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4