2-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 379367
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O3/c1-16-21(22(27)26(24(16)2)18-8-4-3-5-9-18)15-25-13-12-17(14-25)19-10-6-7-11-20(19)23(28)29/h3-11,17H,12-15H2,1-2H3,(H,28,29)
• InChIKey: HHOTTXZTTSVTHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6569855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13048881
• LogD (pH = 7.4): -0.1285965
• Log P: -0.12676142
• 摩尔折射率: 113.6392 cm^3
• 极化性: 42.739716 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.11
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 5