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}-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 840999
• Molecular Formular: C23H35N5O2
• Molecular Mass: 413.5563
• Monoisotopic Mass: 413.27907539
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C)CCC=C(C)C
• InChI: InChI=1S/C23H35N5O2/c1-16(2)7-6-8-17(3)15-27-10-9-21-25-26-22(28(21)12-11-27)14-24-23(29)20-13-18(4)30-19(20)5/h7,13,17H,6,8-12,14-15H2,1-5H3,(H,24,29)
• InChIKey: AZWYUZJTAYIZQH-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}-2,5-dimethylfuran-3-carboxamide
• 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}-2,5-dimethylfuran-3-carboxamide
• 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}-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56244713
• LogD (pH = 7.4): 1.1192027
• Log P: 2.5133927
• Molar Refractivity: 123.0001 cm^3
• Polarizability: 45.271458 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -5.5
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8