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

• ChemBase ID: 638268
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CCc1ccccc1)CC
• InChI: InChI=1S/C20H30N4/c1-3-17(4-2)16-23-13-12-20-22-21-19(24(20)15-14-23)11-10-18-8-6-5-7-9-18/h5-9,17H,3-4,10-16H2,1-2H3
• InChIKey: MROKQVNNGFBCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-ethylbutyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(2-ethylbutyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(2-ethylbutyl)-3-(2-phenylethyl)-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): 0.50826013
• LogD (pH = 7.4): 2.0790405
• Log P: 3.733465
• Molar Refractivity: 101.4356 cm^3
• Polarizability: 38.456856 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.57
• LOG S: -4.27
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5