5-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 782464
• Molecular Formular: C20H16FN3O3
• Molecular Mass: 365.3577432
• Monoisotopic Mass: 365.11756961
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2c(OCO2)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16FN3O3/c21-14-4-1-12(2-5-14)19-15-10-24(8-7-16(15)22-23-19)20(25)13-3-6-17-18(9-13)27-11-26-17/h1-6,9H,7-8,10-11H2,(H,22,23)
• InChIKey: AUXXJKWPWGKZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.829995
• LogD (pH = 7.4): 2.8300934
• Log P: 2.8300946
• Molar Refractivity: 97.2748 cm^3
• Polarizability: 37.43056 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.46
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2