1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 397008
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(C(=O)N2C(CN(c3ncccn3)CC2)C(=O)O)c2n(nc1)cccc2
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)c1cnn2c1cccc2)c1ncccn1
• InChI: InChI=1S/C17H16N6O3/c24-15(12-10-20-23-7-2-1-4-13(12)23)22-9-8-21(11-14(22)16(25)26)17-18-5-3-6-19-17/h1-7,10,14H,8-9,11H2,(H,25,26)
• InChIKey: YJDLSGCWRKWVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.69397
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3575635
• LogD (pH = 7.4): -2.4716492
• Log P: 0.27369347
• 摩尔折射率: 103.8385 cm^3
• 极化性: 34.794384 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 3