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

• ChemBase编号: 749550
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-4-10-22(11-5-17)27-16-19(15-26-13-2-3-21(26)12-14-28)23(25-27)18-6-8-20(24)9-7-18/h4-11,16,21,28H,2-3,12-15H2,1H3
• InChIKey: QOGBUTCXFGECJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethanol
• 别名: 2-(1-{[3-(4-fluorophenyl)-1-(4-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): 1.2477841
• LogD (pH = 7.4): 2.754177
• Log P: 4.5250826
• 摩尔折射率: 111.3531 cm^3
• 极化性: 44.097725 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: 3.7
• LOG S: -4.12
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6