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

• ChemBase ID: 778056
• Molecular Formular: C24H27FN6O2
• Molecular Mass: 450.5085832
• Monoisotopic Mass: 450.21795235
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(NC(=O)C)cc1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H27FN6O2/c1-17(32)27-21-7-5-18(6-8-21)16-30-10-9-22-28-29-23(31(22)12-11-30)15-26-24(33)14-19-3-2-4-20(25)13-19/h2-8,13H,9-12,14-16H2,1H3,(H,26,33)(H,27,32)
• InChIKey: SAYXPZCLELJCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614889
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3413191
• LogD (pH = 7.4): 0.42610937
• Log P: 1.1550579
• Molar Refractivity: 126.3839 cm^3
• Polarizability: 46.587658 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.33
• LOG S: -4.52
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7