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

• ChemBase ID: 765839
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(C(=O)C2)CC=C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O4/c1-2-6-24-10-14(9-19(24)26)21(27)25-7-5-16-15(11-25)20(23-22-16)13-3-4-17-18(8-13)29-12-28-17/h2-4,8,14H,1,5-7,9-12H2,(H,22,23)
• InChIKey: RFJVFAJWHBVETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81043994
• LogD (pH = 7.4): 0.81053126
• Log P: 0.8105325
• Molar Refractivity: 106.1474 cm^3
• Polarizability: 41.526814 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -3.96
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4