N-(2-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]formamido}ethyl)-2-methylpropanamide

• ChemBase ID: 620677
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)NCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCNC(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C16H19FN4O2/c1-10(2)15(22)18-7-8-19-16(23)12-9-20-21-14(12)11-5-3-4-6-13(11)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: GRILOGWXMOQLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]formamido}ethyl)-2-methylpropanamide
• IUPAC Traditional name: N-(2-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]formamido}ethyl)-2-methylpropanamide
• Synonyms: 3-(2-fluorophenyl)-N-[2-(isobutyrylamino)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.628776
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7925785
• LogD (pH = 7.4): 1.7681823
• Log P: 1.7929087
• Molar Refractivity: 85.2961 cm^3
• Polarizability: 32.862408 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.41
• LOG S: -2.73
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6