2-[1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 706124
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1C)c1ccccc1)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H21N3O3/c1-14-19(15-7-3-2-4-8-15)23-24-20(14)21(26)25-12-11-16(13-25)17-9-5-6-10-18(17)22(27)28/h2-10,16H,11-13H2,1H3,(H,23,24)(H,27,28)
• InChIKey: OLDYDJYHFICNRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8791173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9775316
• LogD (pH = 7.4): 0.37925315
• Log P: 3.6040776
• 摩尔折射率: 107.6639 cm^3
• 极化性: 41.240513 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.0
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4