3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase ID: 339013
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)c1ccccc1)C)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C19H24N6O2/c1-19(2,3)14-11-15(25(5)23-14)20-18(26)24(4)12-16-21-22-17(27-16)13-9-7-6-8-10-13/h6-11H,12H2,1-5H3,(H,20,26)
• InChIKey: NAPFFRWUDNYFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC Traditional name: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
• Synonyms: N'-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.22042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5763907
• LogD (pH = 7.4): 2.5766659
• Log P: 2.57667
• Molar Refractivity: 125.8085 cm^3
• Polarizability: 39.034573 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: 1.78
• LOG S: -3.41
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5