4-fluoro-N-(2-{7-[(2E)-2-methylbut-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase ID: 470764
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(C/C(=C/C)/C)CC2
• Canonical SMILES: C/C=C(/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F)\C
• InChI: InChI=1S/C20H26FN5O/c1-3-15(2)14-25-11-9-19-24-23-18(26(19)13-12-25)8-10-22-20(27)16-4-6-17(21)7-5-16/h3-7H,8-14H2,1-2H3,(H,22,27)/b15-3+
• InChIKey: HOEPEEYTKCCCJP-CRKCGEKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{7-[(2E)-2-methylbut-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{7-[(2E)-2-methylbut-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• Synonyms: 4-fluoro-N-(2-{7-[(2E)-2-methyl-2-buten-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.558657
• LogD (pH = 7.4): 1.1913477
• Log P: 1.8109679
• Molar Refractivity: 106.6745 cm^3
• Polarizability: 39.01331 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -4.62
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6