6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 403921
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2n[nH]c(=O)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H18FN5O2/c20-14-3-1-2-13(10-14)15-11-21-24-18(15)12-6-8-25(9-7-12)19(27)16-4-5-17(26)23-22-16/h1-5,10-12H,6-9H2,(H,21,24)(H,23,26)
• InChIKey: SZYCAAKCYKYHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2H-pyridazin-3-one
• Synonyms: 6-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5103637
• LogD (pH = 7.4): 1.5085142
• Log P: 1.5104539
• Molar Refractivity: 99.628 cm^3
• Polarizability: 37.620632 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.75
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3