3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)piperidine

• ChemBase ID: 698390
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)Cn1nnc(c1)C1CNCCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1Cn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C18H22N6O/c1-25-16-6-4-13(5-7-16)18-15(10-20-22-18)11-24-12-17(21-23-24)14-3-2-8-19-9-14/h4-7,10,12,14,19H,2-3,8-9,11H2,1H3,(H,20,22)
• InChIKey: ZUYNPGGLAMNTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87566334
• LogD (pH = 7.4): 0.11108065
• Log P: 2.3151472
• Molar Refractivity: 107.7149 cm^3
• Polarizability: 37.811558 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -1.98
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5