7-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 313615
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: n12c(nnc1)CCN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCn2c(CC1)nnc2
• InChI: InChI=1S/C14H14N4O3/c19-14(10-1-2-11-12(7-10)21-9-20-11)17-4-3-13-16-15-8-18(13)6-5-17/h1-2,7-8H,3-6,9H2
• InChIKey: BJVKIFADZUMBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(1,3-benzodioxol-5-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.0978045
• LogD (pH = 7.4): -0.09764853
• Log P: -0.09764655
• Molar Refractivity: 75.4344 cm^3
• Polarizability: 27.869024 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.84
• LOG S: -1.26
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 1