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

• ChemBase ID: 619195
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(nnc[nH]1)C1CCN(Cc2c(Cn3nccc3)cccc2)CC1
• Canonical SMILES: c1ccc(c(c1)CN1CCC(CC1)c1nnc[nH]1)Cn1cccn1
• InChI: InChI=1S/C18H22N6/c1-2-5-17(13-24-9-3-8-21-24)16(4-1)12-23-10-6-15(7-11-23)18-19-14-20-22-18/h1-5,8-9,14-15H,6-7,10-13H2,(H,19,20,22)
• InChIKey: TWXCGDVUNIUWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.835885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7354585
• LogD (pH = 7.4): -0.07647468
• Log P: 1.2862455
• Molar Refractivity: 107.5246 cm^3
• Polarizability: 35.78383 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -1.42
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5