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

• ChemBase编号: 664879
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C18H22N4O4/c1-5-15-11(2)8-13(16(23)20(15)3)17(24)21-6-7-22-12(10-21)9-14(19-22)18(25)26-4/h8-9H,5-7,10H2,1-4H3
• InChIKey: JHAILTSUWCNCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(6-ethyl-1,5-dimethyl-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-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(6-ethyl-1,5-dimethyl-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

• 极化性: 36.051987 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52628297
• LogD (pH = 7.4): 0.52628356
• Log P: 0.5262836
• 摩尔折射率: 108.3348 cm^3

Provided by Chembridge

• 极化表面积: 86.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.74