(2E)-3-(3,4-difluorophenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}prop-2-en-1-one

• ChemBase ID: 326838
• Molecular Formular: C15H14F2N4O
• Molecular Mass: 304.2946664
• Monoisotopic Mass: 304.11356753
• SMILES: n12c(nnc1)CCN(C(=O)/C=C/c1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N4O/c16-12-3-1-11(9-13(12)17)2-4-15(22)20-6-5-14-19-18-10-21(14)8-7-20/h1-4,9-10H,5-8H2/b4-2+
• InChIKey: NDSRCOZNVCJJES-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-difluorophenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-difluorophenyl)-1-{5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}prop-2-en-1-one
• Synonyms: 7-[(2E)-3-(3,4-difluorophenyl)-2-propenoyl]-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): 1.069623
• LogD (pH = 7.4): 1.0697794
• Log P: 1.0697814
• Molar Refractivity: 79.846 cm^3
• Polarizability: 28.49283 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.61
• LOG S: -3.68
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2