5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 707067
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(OCCO3)ccc1)C2)C)C(=O)O
• Canonical SMILES: O=C(c1cccc2c1OCCO2)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C17H17N3O5/c1-19-12-5-6-20(9-11(12)14(18-19)17(22)23)16(21)10-3-2-4-13-15(10)25-8-7-24-13/h2-4H,5-9H2,1H3,(H,22,23)
• InChIKey: AOGWVGWKZKLMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1326237
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6295561
• LogD (pH = 7.4): -2.7453294
• Log P: 0.71132535
• Molar Refractivity: 99.5849 cm^3
• Polarizability: 32.892647 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.42
• LOG S: -2.06
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2