5-(2-methoxypyridine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 695482
• Molecular Formular: C14H14N4O4
• Molecular Mass: 302.28536
• Monoisotopic Mass: 302.10150495
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(ncc1)OC)CC2)C(=O)O
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C14H14N4O4/c1-22-12-6-9(2-3-15-12)13(19)17-4-5-18-10(8-17)7-11(16-18)14(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,21)
• InChIKey: ALKAXMJUXXRNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxypyridine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methoxypyridine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-(2-methoxyisonicotinoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1705124
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8760622
• LogD (pH = 7.4): -3.0168972
• Log P: 0.33354658
• Molar Refractivity: 87.8583 cm^3
• Polarizability: 28.460081 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -2.21
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 3