1-methyl-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase ID: 503835
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)Nc1cc(nn1C)c1ccccc1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-13(2)10-18-20-16(23-27-18)12-24(3)19(26)21-17-11-15(22-25(17)4)14-8-6-5-7-9-14/h5-9,11,13H,10,12H2,1-4H3,(H,21,26)
• InChIKey: MTRCSPJZCQJZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-methyl-3-(2-methyl-5-phenylpyrazol-3-yl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• Synonyms: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -4.12
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.467501
• LogD (pH = 7.4): 3.4675665
• Log P: 3.467568
• Molar Refractivity: 115.2686 cm^3
• Polarizability: 39.693134 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.161609
• H Acceptors: 4