2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 707733
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C21H20FN3O2/c22-17-7-5-14(6-8-17)20-16(11-23-24-20)13-25-10-9-15(12-25)18-3-1-2-4-19(18)21(26)27/h1-8,11,15H,9-10,12-13H2,(H,23,24)(H,26,27)
• InChIKey: QCFLFRBVJJGYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.57

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.652524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2217344
• LogD (pH = 7.4): 1.2233144
• Log P: 1.2253133
• 摩尔折射率: 102.6325 cm^3
• 极化性: 39.571133 Å^3
• 极化表面积: 69.22 Å^2