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

• ChemBase ID: 698483
• Molecular Formular: C14H13ClN4O4
• Molecular Mass: 336.73042
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15682277
• LogD (pH = 7.4): -0.16223744
• Log P: -0.15675242
• Molar Refractivity: 93.5292 cm^3
• Polarizability: 30.66367 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.02
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 3