1-(cyclopropylmethyl)-5-(6-oxo-1,6-dihydropyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 390313
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c(=O)ccc1)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(=O)[nH]1)CC1CC1
• InChI: InChI=1S/C17H18N4O4/c22-14-3-1-2-12(18-14)16(23)20-7-6-13-11(9-20)15(17(24)25)19-21(13)8-10-4-5-10/h1-3,10H,4-9H2,(H,18,22)(H,24,25)
• InChIKey: VZSZJARKGBSRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-(6-oxo-1,6-dihydropyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-(6-oxo-1H-pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-[(6-oxo-1,6-dihydropyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3488514
• LogD (pH = 7.4): -3.4668934
• Log P: -0.007570236
• Molar Refractivity: 102.6059 cm^3
• Polarizability: 33.190178 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.25
• LOG S: -1.94
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 4