1-methyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxylic acid

• ChemBase编号: 675439
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c2n(nc1)CCCC2
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C14H20N4O3/c1-16-6-7-17(9-12(16)14(20)21)13(19)10-8-15-18-5-3-2-4-11(10)18/h8,12H,2-7,9H2,1H3,(H,20,21)
• InChIKey: WJEWCVFOHNHNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6802896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7562222
• LogD (pH = 7.4): -3.0176015
• Log P: -2.752525
• 摩尔折射率: 88.2563 cm^3
• 极化性: 28.899942 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -4.28
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2