1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 733813
• Molecular Formular: C18H20FN7O
• Molecular Mass: 369.3961032
• Monoisotopic Mass: 369.17133652
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H20FN7O/c1-24-10-13(16(23-24)14-4-2-3-5-15(14)19)11-25-6-8-26(9-7-25)18(27)17-20-12-21-22-17/h2-5,10,12H,6-9,11H2,1H3,(H,20,21,22)
• InChIKey: GERINPBFCYQDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.230069
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88348407
• LogD (pH = 7.4): 1.5575985
• Log P: 1.6418855
• Molar Refractivity: 111.9989 cm^3
• Polarizability: 37.90041 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -2.19
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4