4-(4-fluorophenyl)-1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 435654
• Molecular Formular: C18H18FN3O2
• Molecular Mass: 327.3528232
• Monoisotopic Mass: 327.13830505
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C18H18FN3O2/c19-14-3-1-12(2-4-14)13-5-8-22(9-6-13)18(23)17-15-11-24-10-7-16(15)20-21-17/h1-5H,6-11H2,(H,20,21)
• InChIKey: ZMKCTFRORHBQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}-3,6-dihydro-2H-pyridine
• Synonyms: 3-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.533179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8711487
• LogD (pH = 7.4): 1.8680837
• Log P: 1.87119
• Molar Refractivity: 90.8078 cm^3
• Polarizability: 32.981228 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.6
• LOG S: -2.1
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2