1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one

• ChemBase ID: 586073
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC=C)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O3/c1-2-3-16(21)20-7-6-13-12(9-20)17(19-18-13)11-4-5-14-15(8-11)23-10-22-14/h2,4-5,8H,1,3,6-7,9-10H2,(H,18,19)
• InChIKey: GUWAJLAYLJRURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]but-3-en-1-one
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(3-butenoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6742423
• LogD (pH = 7.4): 1.6743335
• Log P: 1.6743348
• Molar Refractivity: 85.6599 cm^3
• Polarizability: 33.667473 Å^3
• Polar Surface Area: 67.45 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: 0.96
• LOG S: -3.02
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3