2-[2-(1H-imidazol-1-yl)ethyl]-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 676694
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C21H25N5O/c1-16-5-4-6-17(13-16)20-19(14-23-24-20)21(27)26-10-3-2-7-18(26)8-11-25-12-9-22-15-25/h4-6,9,12-15,18H,2-3,7-8,10-11H2,1H3,(H,23,24)
• InChIKey: GJOVALMNQFVPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.792103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.466083
• LogD (pH = 7.4): 2.9301093
• Log P: 2.9989393
• Molar Refractivity: 107.0407 cm^3
• Polarizability: 41.264946 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.43
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5