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

• ChemBase ID: 422108
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)CNC(=O)Cc1ccccc1
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C24H35N5O/c1-19(2)8-7-9-20(3)18-28-13-12-22-26-27-23(29(22)15-14-28)17-25-24(30)16-21-10-5-4-6-11-21/h4-6,8,10-11,20H,7,9,12-18H2,1-3H3,(H,25,30)
• InChIKey: XKEWMCNIGWGSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide
• IUPAC Traditional name: N-{[7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide
• Synonyms: N-{[7-(2,6-dimethyl-5-hepten-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.121656105
• LogD (pH = 7.4): 1.55999
• Log P: 2.95419
• Molar Refractivity: 124.2387 cm^3
• Polarizability: 46.93016 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.9
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9