4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase ID: 499278
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2nocc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C17H18N4O2/c1-12-10-13(2)21(18-12)16-6-4-14(5-7-16)17(22)20(3)11-15-8-9-23-19-15/h4-10H,11H2,1-3H3
• InChIKey: UMDGSDIVKMKUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-isoxazolylmethyl)-N-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.84
• LOG S: -4.05
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 88.5651 cm^3
• Polarizability: 33.021465 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.857164
• LogD (pH = 7.4): 1.8584621
• Log P: 1.8584787