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

• ChemBase ID: 773837
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(ncnn1C)C(NC(=O)Nc1ccc(c2nc(no2)C)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc(cc1)c1onc(n1)C)C
• InChI: InChI=1S/C18H23N7O2/c1-11(2)9-15(16-19-10-20-25(16)4)23-18(26)22-14-7-5-13(6-8-14)17-21-12(3)24-27-17/h5-8,10-11,15H,9H2,1-4H3,(H2,22,23,26)
• InChIKey: ZIDCQHFSKJXJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9069529
• LogD (pH = 7.4): 2.9069922
• Log P: 2.9069946
• Molar Refractivity: 125.0211 cm^3
• Polarizability: 38.170345 Å^3
• Polar Surface Area: 110.76 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: 2.35
• LOG S: -3.9
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6