1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-phenylpyrrolidin-3-ol

• ChemBase ID: 450968
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2CC(CC2)(c2ccccc2)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-19(17-13-21-22-18(17)15-7-3-1-4-8-15)23-12-11-20(25,14-23)16-9-5-2-6-10-16/h2,5-6,9-10,13,15,25H,1,3-4,7-8,11-12,14H2,(H,21,22)
• InChIKey: RDSIINDJMSHOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-phenylpyrrolidin-3-ol
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-phenyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.182799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7265255
• LogD (pH = 7.4): 2.726564
• Log P: 2.7266364
• Molar Refractivity: 97.772 cm^3
• Polarizability: 37.061478 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.54
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3