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

• ChemBase ID: 367950
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1OCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C1CCCO1
• InChI: InChI=1S/C18H19N3O4/c22-18(15-2-1-7-23-15)21-6-5-13-12(9-21)17(20-19-13)11-3-4-14-16(8-11)25-10-24-14/h3-4,8,15H,1-2,5-7,9-10H2,(H,19,20)
• InChIKey: QEEQKZANFUQNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.276758
• LogD (pH = 7.4): 1.2768492
• Log P: 1.2768505
• Molar Refractivity: 90.1276 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: 1.1
• LOG S: -2.45
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 2