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

• ChemBase ID: 317806
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(ncc(c1)CN1CCC(c2nnc[nH]2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H22N6O/c1-25-17-5-3-2-4-16(17)24-12-14(10-21-24)11-23-8-6-15(7-9-23)18-19-13-20-22-18/h2-5,10,12-13,15H,6-9,11H2,1H3,(H,19,20,22)
• InChIKey: ORSQLODZWGEDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.841662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3620071
• LogD (pH = 7.4): 0.39266658
• Log P: 1.156635
• Molar Refractivity: 98.8335 cm^3
• Polarizability: 37.220566 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -1.98
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5