3-{1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

• ChemBase ID: 491494
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c1(n(nc(c1)C)Cc1cc(c(cc1)OC)OC)NC(=O)NCc1noc(c1)C
• Canonical SMILES: COc1cc(ccc1OC)Cn1nc(cc1NC(=O)NCc1noc(c1)C)C
• InChI: InChI=1S/C19H23N5O4/c1-12-7-18(21-19(25)20-10-15-8-13(2)28-23-15)24(22-12)11-14-5-6-16(26-3)17(9-14)27-4/h5-9H,10-11H2,1-4H3,(H2,20,21,25)
• InChIKey: JAPRBSSYWBGEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
• IUPAC Traditional name: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl}-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
• Synonyms: N-[1-(3,4-dimethoxybenzyl)-3-methyl-1H-pyrazol-5-yl]-N'-[(5-methylisoxazol-3-yl)methyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.64
• LOG S: -3.41
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 115.4637 cm^3
• Polarizability: 38.714306 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.269277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5282993
• LogD (pH = 7.4): 1.5287836
• Log P: 1.5287902