1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 569094
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(Cc2n(ccn2)C)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H23N5/c1-23-11-9-20-18(23)14-24-10-5-8-16(13-24)19-17(12-21-22-19)15-6-3-2-4-7-15/h2-4,6-7,9,11-12,16H,5,8,10,13-14H2,1H3,(H,21,22)
• InChIKey: WZWAOYHSHVWSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04509852
• LogD (pH = 7.4): 1.6008588
• Log P: 2.1992178
• Molar Refractivity: 97.2441 cm^3
• Polarizability: 38.05892 Å^3
• Polar Surface Area: 49.74 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: 2.71
• LOG S: -2.85
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4