3-fluoro-N-({7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase ID: 651193
• Molecular Formular: C26H27FN6O3
• Molecular Mass: 490.5293832
• Monoisotopic Mass: 490.21286697
• SMILES: n12c(nnc1CCN(C(=O)CN1C(=O)CC(C1)c1ccccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C26H27FN6O3/c27-21-8-4-7-19(13-21)26(36)28-15-23-30-29-22-9-10-31(11-12-33(22)23)25(35)17-32-16-20(14-24(32)34)18-5-2-1-3-6-18/h1-8,13,20H,9-12,14-17H2,(H,28,36)
• InChIKey: ZWDHIZAQGVPEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-({7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-fluoro-N-({7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: 3-fluoro-N-({7-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28372002
• LogD (pH = 7.4): 0.28377524
• Log P: 0.28377602
• Molar Refractivity: 132.2902 cm^3
• Polarizability: 49.226974 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -5.08
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6