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

• ChemBase ID: 704878
• Molecular Formular: C18H20FN7O2
• Molecular Mass: 385.3955032
• Monoisotopic Mass: 385.16625114
• SMILES: c1(C(=O)N2CCN(Cc3c(c4c(cc(cc4)OC)F)n[nH]c3)CC2)nc[nH]n1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H20FN7O2/c1-28-13-2-3-14(15(19)8-13)16-12(9-21-23-16)10-25-4-6-26(7-5-25)18(27)17-20-11-22-24-17/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: NXPXYDLOIZXQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.228954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.77094746
• LogD (pH = 7.4): 1.3330785
• Log P: 1.4102144
• Molar Refractivity: 103.2461 cm^3
• Polarizability: 38.682343 Å^3
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.21
• LOG S: -2.3
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 4