2-[2-({[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 516256
• Molecular Formular: C22H19F2N5O
• Molecular Mass: 407.4159664
• Monoisotopic Mass: 407.15576669
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNCc1c(c2c(cc(cc2)F)F)n[nH]c1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C22H19F2N5O/c23-17-6-7-18(19(24)12-17)22-16(14-26-27-22)13-25-10-11-29-21(30)9-8-20(28-29)15-4-2-1-3-5-15/h1-9,12,14,25H,10-11,13H2,(H,26,27)
• InChIKey: SERRHOHHZPUOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-({[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenylpyridazin-3-one
• Synonyms: 2-[2-({[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6438628
• LogD (pH = 7.4): 2.245184
• Log P: 3.5662918
• Molar Refractivity: 111.8215 cm^3
• Polarizability: 42.360676 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -5.09
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7