1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 571453
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: c1(C(=O)N2CC=CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC=CC1
• InChI: InChI=1S/C15H21N3O/c19-15(18-9-5-2-6-10-18)13-11-16-17-14(13)12-7-3-1-4-8-12/h2,5,11-12H,1,3-4,6-10H2,(H,16,17)
• InChIKey: YOEJDQDBTOLFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.175158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.464536
• LogD (pH = 7.4): 2.464573
• Log P: 2.4646466
• Molar Refractivity: 77.5155 cm^3
• Polarizability: 28.452389 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.64
• LOG S: -3.35
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2