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

• ChemBase ID: 396907
• Molecular Formular: C19H24F2N4O
• Molecular Mass: 362.4168664
• Monoisotopic Mass: 362.19181785
• SMILES: n1(c(c(cn1)C(NC(=O)CCN1CCCC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)CCN1CCCC1
• InChI: InChI=1S/C19H24F2N4O/c1-13(23-19(26)7-10-24-8-3-4-9-24)16-12-22-25(14(16)2)18-6-5-15(20)11-17(18)21/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,23,26)
• InChIKey: XGYDHTZZRVHCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9221136
• LogD (pH = 7.4): 0.4279616
• Log P: 2.4395282
• Molar Refractivity: 98.0076 cm^3
• Polarizability: 37.091457 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6