3-[(4-fluorophenyl)formamido]-N-[1-(1H-pyrazol-1-yl)propan-2-yl]propanamide

• ChemBase ID: 471547
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: n1(nccc1)CC(NC(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: CC(Cn1cccn1)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O2/c1-12(11-21-10-2-8-19-21)20-15(22)7-9-18-16(23)13-3-5-14(17)6-4-13/h2-6,8,10,12H,7,9,11H2,1H3,(H,18,23)(H,20,22)
• InChIKey: SBJMOEMRSTUKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-[1-(1H-pyrazol-1-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-[1-(pyrazol-1-yl)propan-2-yl]propanamide
• Synonyms: 4-fluoro-N-(3-{[1-methyl-2-(1H-pyrazol-1-yl)ethyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9680174
• LogD (pH = 7.4): 0.9681479
• Log P: 0.96814954
• Molar Refractivity: 95.1636 cm^3
• Polarizability: 31.543451 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.8
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7