[4-({1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 408315
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c23-19-7-5-18(6-8-19)20-12-21(25-24-20)22(28)26-10-9-17(13-26)11-15-1-3-16(14-27)4-2-15/h1-8,12,17,27H,9-11,13-14H2,(H,24,25)
• InChIKey: CRQQRROOYBFAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {4-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 9.403656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.252921
• LogD (pH = 7.4): 3.2488139
• Log P: 3.252994
• 摩尔折射率: 106.9998 cm^3
• 极化性: 41.098305 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5