3-cyclohexyl-N-(2-hydroxy-3-phenoxypropyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 781799
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC(COc1ccccc1)O
• Canonical SMILES: OC(COc1ccccc1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H25N3O3/c23-15(13-25-16-9-5-2-6-10-16)11-20-19(24)17-12-21-22-18(17)14-7-3-1-4-8-14/h2,5-6,9-10,12,14-15,23H,1,3-4,7-8,11,13H2,(H,20,24)(H,21,22)
• InChIKey: OYVIADNPMLCJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(2-hydroxy-3-phenoxypropyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(2-hydroxy-3-phenoxypropyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-(2-hydroxy-3-phenoxypropyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.327473
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6102154
• LogD (pH = 7.4): 2.6098228
• Log P: 2.6103332
• Molar Refractivity: 96.0289 cm^3
• Polarizability: 36.642254 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.55
• LOG S: -4.74
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7