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

• ChemBase ID: 329552
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n12c(nnc1CCN(C(=O)C(C)(C)C)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-19(2,3)18(26)23-10-9-15-21-22-16(24(15)12-11-23)13-20-17(25)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,25)
• InChIKey: USLIBEUJJOGXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0963814
• LogD (pH = 7.4): 1.0964372
• Log P: 1.0964379
• Molar Refractivity: 100.6141 cm^3
• Polarizability: 37.59787 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -3.83
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4