2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

• ChemBase ID: 379296
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1c(cc2c(c1)CCC2)OC)Cc1ccccc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O3/c1-16-25-27(23(29)26(16)14-17-7-4-3-5-8-17)15-22(28)24-13-20-11-18-9-6-10-19(18)12-21(20)30-2/h3-5,7-8,11-12H,6,9-10,13-15H2,1-2H3,(H,24,28)
• InChIKey: YPXJJYFLWUKADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• Synonyms: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.081171
• LogD (pH = 7.4): 3.081171
• Log P: 3.081171
• Molar Refractivity: 114.3321 cm^3
• Polarizability: 43.522247 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.5
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 7