1-methyl-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 489628
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(c2n[nH]cc2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)Cc1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H17N5O3/c1-20-13-5-7-21(9-11(13)15(19-20)16(22)23)8-10-2-3-14(24-10)12-4-6-17-18-12/h2-4,6H,5,7-9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: FEFOPFLKJPINLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-methyl-5-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8148108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5645458
• LogD (pH = 7.4): -1.7972157
• Log P: -1.5630418
• Molar Refractivity: 99.0184 cm^3
• Polarizability: 33.569973 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.24
• LOG S: -3.1
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 4