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

• ChemBase ID: 443709
• Molecular Formular: C24H24N6O
• Molecular Mass: 412.48696
• Monoisotopic Mass: 412.20115942
• SMILES: n12c(nnc1CCN(Cc1c3ncccc3ccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H24N6O/c31-24(19-6-2-1-3-7-19)26-16-22-28-27-21-11-13-29(14-15-30(21)22)17-20-9-4-8-18-10-5-12-25-23(18)20/h1-10,12H,11,13-17H2,(H,26,31)
• InChIKey: MVBWYLOEGAQFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(quinolin-8-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC Traditional name: N-{[7-(quinolin-8-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• Synonyms: N-{[7-(8-quinolinylmethyl)-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: 14.840666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42050982
• LogD (pH = 7.4): 1.3310733
• Log P: 1.952135
• Molar Refractivity: 121.1744 cm^3
• Polarizability: 46.591457 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.17
• LOG S: -4.93
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5