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

• ChemBase ID: 496299
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N(Cc2nnc(o2)CC)C)cccc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccccc1n1nc(cc1C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-5-16-20-21-17(26-16)11-23(4)18(25)19-14-8-6-7-9-15(14)24-13(3)10-12(2)22-24/h6-10H,5,11H2,1-4H3,(H,19,25)
• InChIKey: KVLYJNPUSPEDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.461962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3429234
• LogD (pH = 7.4): 1.3441731
• Log P: 1.3441926
• Molar Refractivity: 101.4268 cm^3
• Polarizability: 37.111847 Å^3
• Polar Surface Area: 89.08 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: 2.46
• LOG S: -3.88
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5