3-(diethylamino)-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase ID: 688695
• Molecular Formular: C19H26F2N4O
• Molecular Mass: 364.4327464
• Monoisotopic Mass: 364.20746791
• SMILES: n1(c(c(cn1)C(NC(=O)CCN(CC)CC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCN(CCC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C)CC
• InChI: InChI=1S/C19H26F2N4O/c1-5-24(6-2)10-9-19(26)23-13(3)16-12-22-25(14(16)4)18-8-7-15(20)11-17(18)21/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,26)
• InChIKey: DHNCDVKBKYJGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(diethylamino)-N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}propanamide
• Synonyms: 3-(diethylamino)-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.300049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67542
• LogD (pH = 7.4): 0.46885532
• Log P: 2.7473466
• Molar Refractivity: 99.9638 cm^3
• Polarizability: 37.809914 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.56
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8