4-(dimethyl-1,2-oxazol-4-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 629166
• Molecular Formular: C12H14N6O2
• Molecular Mass: 274.27856
• Monoisotopic Mass: 274.11782372
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCn1nccc1
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)CCn1cccn1
• InChI: InChI=1S/C12H14N6O2/c1-8-11(9(2)20-16-8)18-10(14-15-12(18)19)4-7-17-6-3-5-13-17/h3,5-6H,4,7H2,1-2H3,(H,15,19)
• InChIKey: JFSBPGUNXIAJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,2-oxazol-4-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(dimethyl-1,2-oxazol-4-yl)-5-[2-(pyrazol-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-(3,5-dimethylisoxazol-4-yl)-5-[2-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.625129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35652578
• LogD (pH = 7.4): 0.35431468
• Log P: 0.35670063
• Molar Refractivity: 82.1248 cm^3
• Polarizability: 25.981188 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -2.53
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 4