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

• ChemBase ID: 865590
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(c(c(nn1C)C)c1ccc(cc1)OC)NC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn(c1NC(=O)N(C(c1nocc1)C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-17(14-6-8-15(26-5)9-7-14)18(24(4)21-12)20-19(25)23(3)13(2)16-10-11-27-22-16/h6-11,13H,1-5H3,(H,20,25)
• InChIKey: IWKMJAXEHULMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-methyl-1-[1-(1,2-oxazol-3-yl)ethyl]urea
• IUPAC Traditional name: 3-[4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]-1-methyl-1-[1-(1,2-oxazol-3-yl)ethyl]urea
• Synonyms: N-(1-isoxazol-3-ylethyl)-N'-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.084701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2017996
• LogD (pH = 7.4): 2.202088
• Log P: 2.2020926
• Molar Refractivity: 113.765 cm^3
• Polarizability: 39.403893 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5