3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase ID: 412153
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Nc1cc(c2nnc(o2)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1c(C)nn(c1C)CC)c1nnc(o1)C
• InChI: InChI=1S/C19H24N6O3/c1-6-25-12(3)15(11(2)24-25)10-20-19(26)21-16-9-14(7-8-17(16)27-5)18-23-22-13(4)28-18/h7-9H,6,10H2,1-5H3,(H2,20,21,26)
• InChIKey: LXPJFCCTOIZBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC Traditional name: 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.803792
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9108184
• LogD (pH = 7.4): 0.91272193
• Log P: 0.91276276
• Molar Refractivity: 129.4313 cm^3
• Polarizability: 39.575073 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.13
• LOG S: -2.97
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 6