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

• ChemBase ID: 827884
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(ncnn1C)C(NC(=O)Nc1ccc(C(=O)C)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)9-15(16-18-10-19-22(16)4)21-17(24)20-14-7-5-13(6-8-14)12(3)23/h5-8,10-11,15H,9H2,1-4H3,(H2,20,21,24)
• InChIKey: VQCJDBNXXYMRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.951629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0205476
• LogD (pH = 7.4): 2.020587
• Log P: 2.0205886
• Molar Refractivity: 105.0818 cm^3
• Polarizability: 34.739895 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.36
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6