2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(1-cyclopropylethyl)acetamide

• ChemBase ID: 555547
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NC(C1CC1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NC(C1CC1)C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-16(18-8-9-18)24-22(28)15-26-21(14-17-6-4-3-5-7-17)25-27(23(26)29)19-10-12-20(30-2)13-11-19/h3-7,10-13,16,18H,8-9,14-15H2,1-2H3,(H,24,28)
• InChIKey: GXLKYCXVHAHNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(1-cyclopropylethyl)acetamide
• IUPAC Traditional name: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(1-cyclopropylethyl)acetamide
• Synonyms: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(1-cyclopropylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3139899
• LogD (pH = 7.4): 3.3139899
• Log P: 3.3139899
• Molar Refractivity: 113.086 cm^3
• Polarizability: 43.659187 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.41
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 8