4-[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 527476
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c12c(n[nH]c2CCN(C(=O)C2c3c(NC(=O)C2)cccc3)C1)c1occc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C20H18N4O3/c25-18-10-13(12-4-1-2-5-15(12)21-18)20(26)24-8-7-16-14(11-24)19(23-22-16)17-6-3-9-27-17/h1-6,9,13H,7-8,10-11H2,(H,21,25)(H,22,23)
• InChIKey: YWBQXEKWPPWJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[3-(furan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-{[3-(2-furyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2329346
• LogD (pH = 7.4): 1.2329226
• Log P: 1.2329404
• Molar Refractivity: 100.794 cm^3
• Polarizability: 38.39159 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.25
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 2