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

• ChemBase ID: 862823
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)C1COCC1
• InChI: InChI=1S/C13H17N3O4/c1-15-10-2-4-16(12(17)8-3-5-20-7-8)6-9(10)11(14-15)13(18)19/h8H,2-7H2,1H3,(H,18,19)
• InChIKey: QIWGZBUJVYZQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8645098
• LogD (pH = 7.4): -3.9802904
• Log P: -0.52363706
• Molar Refractivity: 81.9527 cm^3
• Polarizability: 26.546982 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.19
• LOG S: -1.53
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2