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

• ChemBase ID: 385411
• Molecular Formular: C27H27FN6O2
• Molecular Mass: 486.5406832
• Monoisotopic Mass: 486.21795235
• SMILES: n12c(nnc1CCN(C(=O)c1c3c(nc(c1)C)cc(cc3C)C)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C27H27FN6O2/c1-16-11-17(2)25-21(13-18(3)30-22(25)12-16)27(36)33-8-7-23-31-32-24(34(23)10-9-33)15-29-26(35)19-5-4-6-20(28)14-19/h4-6,11-14H,7-10,15H2,1-3H3,(H,29,35)
• InChIKey: SKDAKJBDWPGYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{[7-(2,5,7-trimethylquinoline-4-carbonyl)-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-(2,5,7-trimethylquinoline-4-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• Synonyms: 3-fluoro-N-({7-[(2,5,7-trimethyl-4-quinolinyl)carbonyl]-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: 14.137266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.582511
• LogD (pH = 7.4): 2.6092927
• Log P: 2.6096454
• Molar Refractivity: 136.3938 cm^3
• Polarizability: 51.161972 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -9.15
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4