1-(1H-imidazol-4-ylmethyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 574097
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc[nH]c2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H23N5O/c1-25-17-4-2-3-15(9-17)18-11-22-23-19(18)14-5-7-24(8-6-14)12-16-10-20-13-21-16/h2-4,9-11,13-14H,5-8,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: DAXRJIABPJRASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.894076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3543954
• LogD (pH = 7.4): 1.2299174
• Log P: 1.7846191
• Molar Refractivity: 99.0602 cm^3
• Polarizability: 38.790085 Å^3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.75
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 5