4-({1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 410598
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H21N3O4/c26-18-7-5-16(6-8-18)19-12-20(24-23-19)21(27)25-10-9-15(13-25)11-14-1-3-17(4-2-14)22(28)29/h1-8,12,15,26H,9-11,13H2,(H,23,24)(H,28,29)
• InChIKey: CMWZEJYNIJPIAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.068555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7871982
• LogD (pH = 7.4): 0.10504375
• Log P: 3.2316597
• 摩尔折射率: 109.2046 cm^3
• 极化性: 41.92104 Å^3
• 极化表面积: 106.52 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: 5
• 质子供体: 3
• Log P: 1.61
• LOG S: -2.85
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 5