5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-1-(4-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase ID: 788321
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c1(c2cc(c3c(n(nc3)C)C)on2)n(ncn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncnc1c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C17H16N6O2/c1-11-14(9-19-22(11)2)16-8-15(21-25-16)17-18-10-20-23(17)12-4-6-13(24-3)7-5-12/h4-10H,1-3H3
• InChIKey: TUBJLRHILMSKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-1-(4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-1-(4-methoxyphenyl)-1,2,4-triazole
• Synonyms: 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]-1-(4-methoxyphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1845977
• LogD (pH = 7.4): 2.1846862
• Log P: 2.1846871
• Molar Refractivity: 115.2954 cm^3
• Polarizability: 36.60536 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.06
• LOG S: -3.41
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4