3-benzyl-7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 440462
• Molecular Formular: C22H32N4
• Molecular Mass: 352.51628
• Monoisotopic Mass: 352.26269704
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)Cc1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C22H32N4/c1-18(2)8-7-9-19(3)17-25-13-12-21-23-24-22(26(21)15-14-25)16-20-10-5-4-6-11-20/h4-6,8,10-11,19H,7,9,12-17H2,1-3H3
• InChIKey: RWSVZVWMIKZUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-benzyl-7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-benzyl-7-(2,6-dimethyl-5-hepten-1-yl)-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): 0.9268678
• LogD (pH = 7.4): 2.5751872
• Log P: 4.059473
• Molar Refractivity: 111.4352 cm^3
• Polarizability: 41.987217 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: 4.16
• LOG S: -4.77
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7