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

• ChemBase ID: 474314
• Molecular Formular: C23H26FN5O
• Molecular Mass: 407.4838432
• Monoisotopic Mass: 407.2121387
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)C)C)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H26FN5O/c1-16-6-7-18(12-17(16)2)15-28-9-8-21-26-27-22(29(21)11-10-28)14-25-23(30)19-4-3-5-20(24)13-19/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,25,30)
• InChIKey: OBZHUORLYMSNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47647586
• LogD (pH = 7.4): 2.2430353
• Log P: 2.964025
• Molar Refractivity: 117.5519 cm^3
• Polarizability: 43.156765 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -5.4
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5