3-(2H-1,3-benzodioxol-5-yl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 853006
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1COCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C1COCC1
• InChI: InChI=1S/C18H19N3O4/c22-18(12-4-6-23-9-12)21-5-3-14-13(8-21)17(20-19-14)11-1-2-15-16(7-11)25-10-24-15/h1-2,7,12H,3-6,8-10H2,(H,19,20)
• InChIKey: XTFJIHHXXZCKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(oxolane-3-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(tetrahydro-3-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9654703
• LogD (pH = 7.4): 0.96556157
• Log P: 0.9655628
• Molar Refractivity: 90.3836 cm^3
• Polarizability: 35.728714 Å^3
• Polar Surface Area: 76.68 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: 0.62
• LOG S: -2.51
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 2