5-oxo-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 458042
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H17N3O3/c20-15-8-14(16(21)22)10-18(15)9-12-4-1-2-5-13(12)11-19-7-3-6-17-19/h1-7,14H,8-11H2,(H,21,22)
• InChIKey: ZZWFFTHVWAOQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.087915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5296316
• LogD (pH = 7.4): -2.209396
• Log P: 0.89952505
• 摩尔折射率: 91.3691 cm^3
• 极化性: 30.558517 Å^3
• 极化表面积: 75.43 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: 1.23
• LOG S: -2.43
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5