methyl 5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 565427
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(nn2c(c1)CN(Cc1c(nc3c(c1)ccc(c3)C)O)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C19H20N4O3/c1-12-3-4-13-8-14(18(24)20-16(13)7-12)10-22-5-6-23-15(11-22)9-17(21-23)19(25)26-2/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,20,24)
• InChIKey: MKVPWLHSOWEWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.696759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.042595
• LogD (pH = 7.4): 2.927787
• Log P: 2.9667475
• Molar Refractivity: 108.9354 cm^3
• Polarizability: 38.22158 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.0
• LOG S: -3.33
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4