2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 670660
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: n1c(oc(n1)C)c1ccc(CCc2c([nH]nc2C)C)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H18N4O/c1-10-15(11(2)18-17-10)9-6-13-4-7-14(8-5-13)16-20-19-12(3)21-16/h4-5,7-8H,6,9H2,1-3H3,(H,17,18)
• InChIKey: RYSCVXBVYNSYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}-5-methyl-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.389132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2702641
• LogD (pH = 7.4): 2.2739515
• Log P: 2.2739987
• Molar Refractivity: 94.2927 cm^3
• Polarizability: 30.92851 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.02
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4