1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 407094
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H25N5O/c1-3-26-14-18(11-23-26)21(27)25-10-4-5-17(13-25)20-19(12-22-24-20)16-8-6-15(2)7-9-16/h6-9,11-12,14,17H,3-5,10,13H2,1-2H3,(H,22,24)
• InChIKey: RVQRJVQAEWJQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(1-ethylpyrazole-4-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6754513
• LogD (pH = 7.4): 2.6755292
• Log P: 2.6755304
• Molar Refractivity: 119.0879 cm^3
• Polarizability: 41.17311 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.91
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4