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

• ChemBase编号: 698483
• 分子式: C14H13ClN4O4
• 平均质量: 336.73042
• 单一同位素质量: 336.0625326
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(=O)[nH]c1)Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C14H13ClN4O4/c1-23-14(22)11-5-9-7-18(2-3-19(9)17-11)13(21)8-4-10(15)12(20)16-6-8/h4-6H,2-3,7H2,1H3,(H,16,20)
• InChIKey: IWQIHISRNJWHFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15682277
• LogD (pH = 7.4): -0.16223744
• Log P: -0.15675242
• 摩尔折射率: 93.5292 cm^3
• 极化性: 30.66367 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: 0.06
• LOG S: -3.02
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3