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

• ChemBase ID: 366107
• Molecular Formular: C26H27FN6O2
• Molecular Mass: 474.5299832
• Monoisotopic Mass: 474.21795235
• SMILES: n12c(nnc1CCN(Cc1nc3c(OC)cccc3cc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C26H27FN6O2/c1-35-22-7-3-5-19-8-9-21(29-26(19)22)17-32-11-10-23-30-31-24(33(23)13-12-32)16-28-25(34)15-18-4-2-6-20(27)14-18/h2-9,14H,10-13,15-17H2,1H3,(H,28,34)
• InChIKey: FKCFMKUMNOQUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-({7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-({7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• Synonyms: 2-(3-fluorophenyl)-N-({7-[(8-methoxy-2-quinolinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.579788
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09285307
• LogD (pH = 7.4): 1.6921495
• Log P: 1.9988029
• Molar Refractivity: 131.3832 cm^3
• Polarizability: 50.812195 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.49
• LOG S: -4.81
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6