methyl 5-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 555329
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C15H16N4O4/c1-9-3-4-11(13(20)16-9)14(21)18-5-6-19-10(8-18)7-12(17-19)15(22)23-2/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)
• InChIKey: WRDQFWSUBJLSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.751303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46327865
• LogD (pH = 7.4): -0.46344745
• Log P: -0.46327615
• 摩尔折射率: 94.6321 cm^3
• 极化性: 30.566242 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.62
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3