1-cyclohexanecarbonyl-N-[1-(1H-pyrazol-1-yl)propan-2-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 636355
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NC(Cn2nccc2)C)CCC1
• Canonical SMILES: CC(Cn1cccn1)NC(=O)C1CCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-14(13-21-11-6-10-19-21)20-17(23)16-9-5-12-22(16)18(24)15-7-3-2-4-8-15/h6,10-11,14-16H,2-5,7-9,12-13H2,1H3,(H,20,23)
• InChIKey: GXYAMLNUZKPGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-[1-(1H-pyrazol-1-yl)propan-2-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-[1-(pyrazol-1-yl)propan-2-yl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.68906
• LogD (pH = 7.4): 1.6891909
• Log P: 1.6891925
• Molar Refractivity: 102.9625 cm^3
• Polarizability: 35.73255 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.35
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5