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

• ChemBase ID: 816873
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)20-11-13(10-18-20)16(22)17-9-8-15(21)19-14-6-4-3-5-7-14/h10-12,14H,3-9H2,1-2H3,(H,17,22)(H,19,21)
• InChIKey: KLOMAHZLUDMNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[(1-isopropylpyrazol-4-yl)formamido]propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-1-isopropyl-1H-pyrazole-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.179793
• LogD (pH = 7.4): 1.1798047
• Log P: 1.1798053
• Molar Refractivity: 96.621 cm^3
• Polarizability: 32.49545 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -2.47
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6