N-(2H-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase ID: 476536
• Molecular Formular: C20H17FN4O3
• Molecular Mass: 380.3723832
• Monoisotopic Mass: 380.12846864
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc3c(OCO3)cc1)C2)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17FN4O3/c21-15-4-2-1-3-13(15)19-14-10-25(8-7-16(14)23-24-19)20(26)22-12-5-6-17-18(9-12)28-11-27-17/h1-6,9H,7-8,10-11H2,(H,22,26)(H,23,24)
• InChIKey: YDJRQYJDKDPLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.087703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.883586
• LogD (pH = 7.4): 2.8836179
• Log P: 2.883619
• Molar Refractivity: 101.7361 cm^3
• Polarizability: 38.788174 Å^3
• Polar Surface Area: 79.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -4.85
• Polar Surface Area: 79.48 Å^2