methyl 2-(3-oxo-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-yl)acetate

• ChemBase编号: 826278
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)OC)c2n(nc1)CCCC2
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C15H20N4O4/c1-23-13(20)8-12-14(21)16-5-7-18(12)15(22)10-9-17-19-6-3-2-4-11(10)19/h9,12H,2-8H2,1H3,(H,16,21)
• InChIKey: ZSNNTUNBUSZZNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.617733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8117818
• LogD (pH = 7.4): -0.8117447
• Log P: -0.811744
• 摩尔折射率: 92.5092 cm^3
• 极化性: 30.733885 Å^3
• 极化表面积: 93.53 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: -1.92
• LOG S: -1.21
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4