1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 526833
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2nc[nH]n2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C(=O)c1n[nH]cn1)c1ccccc1C
• InChI: InChI=1S/C19H22N6O2/c1-13-5-3-4-6-15(13)18-22-16(14(2)27-18)11-24-7-9-25(10-8-24)19(26)17-20-12-21-23-17/h3-6,12H,7-11H2,1-2H3,(H,20,21,23)
• InChIKey: DKFHEADNXKBUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.227191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6356494
• LogD (pH = 7.4): 1.9094439
• Log P: 1.9750465
• Molar Refractivity: 113.5946 cm^3
• Polarizability: 38.49739 Å^3
• Polar Surface Area: 91.15 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: 0.92
• LOG S: -2.65
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 4