1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 528197
• Molecular Formular: C15H17F2N5O2
• Molecular Mass: 337.3245864
• Monoisotopic Mass: 337.13503125
• SMILES: c1(C(=O)N2CCN(Cc3c(c(ccc3OC)F)F)CC2)nc[nH]n1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)C(=O)c1n[nH]cn1)F)F
• InChI: InChI=1S/C15H17F2N5O2/c1-24-12-3-2-11(16)13(17)10(12)8-21-4-6-22(7-5-21)15(23)14-18-9-19-20-14/h2-3,9H,4-8H2,1H3,(H,18,19,20)
• InChIKey: RGNKQYQIVWAKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-(2,3-difluoro-6-methoxybenzyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1277754
• LogD (pH = 7.4): 1.1457152
• Log P: 1.2059778
• Molar Refractivity: 85.0109 cm^3
• Polarizability: 30.746185 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -2.9
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4