N-cyclohexyl-3-[(3-propyl-1H-pyrazol-5-yl)formamido]propanamide

• ChemBase ID: 493203
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C16H26N4O2/c1-2-6-13-11-14(20-19-13)16(22)17-10-9-15(21)18-12-7-4-3-5-8-12/h11-12H,2-10H2,1H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: WCQRMZYBSBBAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[(3-propyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[(5-propyl-2H-pyrazol-3-yl)formamido]propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-3-propyl-1H-pyrazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798123
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4790739
• LogD (pH = 7.4): 1.4775299
• Log P: 1.479222
• Molar Refractivity: 85.9345 cm^3
• Polarizability: 32.497448 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.05
• LOG S: -2.33
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7