5-(furan-3-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 556992
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c12c(nn(c1CCN(C2)Cc1cocc1)C)C(=O)N
• Canonical SMILES: NC(=O)c1nn(c2c1CN(CC2)Cc1cocc1)C
• InChI: InChI=1S/C13H16N4O2/c1-16-11-2-4-17(6-9-3-5-19-8-9)7-10(11)12(15-16)13(14)18/h3,5,8H,2,4,6-7H2,1H3,(H2,14,18)
• InChIKey: GXFHTXMEEHAEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-3-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(furan-3-ylmethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(3-furylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.652089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0727574
• LogD (pH = 7.4): 0.09169321
• Log P: 0.17490005
• Molar Refractivity: 82.634 cm^3
• Polarizability: 26.317389 Å^3
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.07
• LOG S: -1.5
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 3