N-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 748966
• Molecular Formular: C15H19FN4O2
• Molecular Mass: 306.3353632
• Monoisotopic Mass: 306.14920409
• SMILES: N1(N=C(CC1)C)CC(=O)NCC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: O=C(CN1CCC(=N1)C)NCC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C15H19FN4O2/c1-10-3-4-12(16)7-13(10)18-14(21)8-17-15(22)9-20-6-5-11(2)19-20/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: RTSJMAHKAUVIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• Synonyms: N~1~-(5-fluoro-2-methylphenyl)-N~2~-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.942859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.387659
• LogD (pH = 7.4): 0.38966596
• Log P: 0.38970283
• Molar Refractivity: 81.9086 cm^3
• Polarizability: 30.379293 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.53
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5