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

• ChemBase ID: 470003
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n12c(nnc1CCN(CC2)CC(CC)CC)c1ccccc1
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)c1ccccc1)CC
• InChI: InChI=1S/C18H26N4/c1-3-15(4-2)14-21-11-10-17-19-20-18(22(17)13-12-21)16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3
• InChIKey: BVPALQAPWKBJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.019560216
• LogD (pH = 7.4): 1.4263428
• Log P: 3.356262
• Molar Refractivity: 102.7736 cm^3
• Polarizability: 35.61574 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -3.46
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3