5-{2-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 514677
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1NC(=O)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O4/c24-17-4-2-12(20-17)8-18(25)23-6-5-14-13(9-23)19(22-21-14)11-1-3-15-16(7-11)27-10-26-15/h1,3,7,12H,2,4-6,8-10H2,(H,20,24)(H,21,22)
• InChIKey: BOEHOSNINCDCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{2-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• Synonyms: 5-{2-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7387705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25162518
• LogD (pH = 7.4): 0.2517164
• Log P: 0.25171778
• Molar Refractivity: 96.4563 cm^3
• Polarizability: 38.09762 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -3.13
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 3