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

• ChemBase ID: 522182
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCN(Cc2occc2)CC1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H24N4O4/c1-21-16-6-9-23(12-15(16)17(20-21)19(25)26)18(24)13-4-7-22(8-5-13)11-14-3-2-10-27-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,25,26)
• InChIKey: SWNABZYPDZUZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1158798
• LogD (pH = 7.4): -2.162764
• Log P: -2.1162655
• Molar Refractivity: 110.6868 cm^3
• Polarizability: 37.454876 Å^3
• Polar Surface Area: 91.81 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: 0.23
• LOG S: -3.42
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 4