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

• ChemBase编号: 449840
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(nc(c(c1)CN1C(CCO)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCCC1CCCN1Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N3O/c1-16-5-2-3-7-20(16)23-17(14-27-11-4-6-19(27)10-12-29)15-28(26-23)22-9-8-18(24)13-21(22)25/h2-3,5,7-9,13,15,19,29H,4,6,10-12,14H2,1H3
• InChIKey: DWUYCVQMZVYQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethanol
• 别名: 2-(1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.9241085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4024158
• LogD (pH = 7.4): 2.924884
• Log P: 4.667784
• 摩尔折射率: 111.5695 cm^3
• 极化性: 43.724426 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.73
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6