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

• ChemBase ID: 652597
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(ncc(c1)CN1CC(c2nnc[nH]2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C18H22N6O/c1-25-17-7-3-2-6-16(17)24-11-14(9-21-24)10-23-8-4-5-15(12-23)18-19-13-20-22-18/h2-3,6-7,9,11,13,15H,4-5,8,10,12H2,1H3,(H,19,20,22)
• InChIKey: PXPLDXVQLMQBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.801721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3693825
• LogD (pH = 7.4): 0.38416168
• Log P: 1.3125426
• Molar Refractivity: 98.6795 cm^3
• Polarizability: 37.220264 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: 1.65
• LOG S: -2.07
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5