4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole

• ChemBase ID: 429507
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c1(nc(c(o1)C)Cn1nc(cc1C)C)c1c(ccs1)C
• Canonical SMILES: Cc1cc(n(n1)Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C15H17N3OS/c1-9-5-6-20-14(9)15-16-13(12(4)19-15)8-18-11(3)7-10(2)17-18/h5-7H,8H2,1-4H3
• InChIKey: GDTIGRJZFBAZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9921021
• LogD (pH = 7.4): 2.994741
• Log P: 2.9947748
• Molar Refractivity: 101.6848 cm^3
• Polarizability: 30.469517 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -4.17
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3