4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 466843
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C(N2C(=O)CCC2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)C(N1CCCC1=O)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-12-10-18-21(11-12)17(16(24)25)5-8-19(9-6-17)15(23)13(2)20-7-3-4-14(20)22/h10-11,13H,3-9H2,1-2H3,(H,24,25)
• InChIKey: TXJVGPJEVAUPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6642513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.055367
• LogD (pH = 7.4): -3.5351007
• Log P: -0.32887247
• 摩尔折射率: 100.9387 cm^3
• 极化性: 34.419384 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.23
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4