1-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)piperidine

• ChemBase ID: 849342
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Cc1ccc(cc1c1n[nH]cc1CN1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C20H28N4/c1-15-6-7-16(2)19(10-15)20-17(11-21-22-20)12-23-13-18(14-23)24-8-4-3-5-9-24/h6-7,10-11,18H,3-5,8-9,12-14H2,1-2H3,(H,21,22)
• InChIKey: GMDLTBQNOBWDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)piperidine
• IUPAC Traditional name: 1-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)piperidine
• Synonyms: 1-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9906809
• LogD (pH = 7.4): 2.6880534
• Log P: 4.035998
• Molar Refractivity: 100.997 cm^3
• Polarizability: 39.85461 Å^3
• Polar Surface Area: 35.16 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: 2.78
• LOG S: -2.93
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4