1-cyclohexanecarbonyl-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 718759
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N4O2/c26-20(23-17-9-4-10-18(15-17)25-14-6-12-22-25)19-11-5-13-24(19)21(27)16-7-2-1-3-8-16/h4,6,9-10,12,14-16,19H,1-3,5,7-8,11,13H2,(H,23,26)
• InChIKey: OFRPLMTUNAXZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1463656
• LogD (pH = 7.4): 3.1464221
• Log P: 3.1464236
• Molar Refractivity: 105.4714 cm^3
• Polarizability: 40.450123 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -5.21
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4