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

• ChemBase ID: 845788
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H23N5O/c1-14-5-3-6-15(11-14)18-17(12-22-23-18)20(26)25-9-4-7-16(13-25)19-21-8-10-24(19)2/h3,5-6,8,10-12,16H,4,7,9,13H2,1-2H3,(H,22,23)
• InChIKey: VWPBAHSMAVDDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.093389
• LogD (pH = 7.4): 2.744847
• Log P: 2.7757998
• Molar Refractivity: 102.357 cm^3
• Polarizability: 39.3385 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.78
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3