4-phenyl-1-(3-propyl-1H-pyrazole-5-carbonyl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 685348
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-2-6-16-13-17(20-19-16)18(22)21-11-9-15(10-12-21)14-7-4-3-5-8-14/h3-5,7-9,13H,2,6,10-12H2,1H3,(H,19,20)
• InChIKey: RAEUSYRMIHFHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(3-propyl-1H-pyrazole-5-carbonyl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-phenyl-1-(5-propyl-2H-pyrazole-3-carbonyl)-3,6-dihydro-2H-pyridine
• Synonyms: 4-phenyl-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9320042
• LogD (pH = 7.4): 2.9303195
• Log P: 2.9321485
• Molar Refractivity: 89.7957 cm^3
• Polarizability: 33.326637 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -4.06
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4