N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

• ChemBase ID: 381152
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C23H28N6O/c1-18(30)24-16-23-26-25-22-12-13-28(14-15-29(22)23)17-19-8-10-21(11-9-19)27(2)20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3,(H,24,30)
• InChIKey: DLIPQISZMXGLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• Synonyms: N-[(7-{4-[methyl(phenyl)amino]benzyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.91558486
• LogD (pH = 7.4): 0.8539594
• Log P: 1.6039077
• Molar Refractivity: 119.9655 cm^3
• Polarizability: 45.004425 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -3.82
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6