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

• ChemBase ID: 394299
• Molecular Formular: C24H28FN5O
• Molecular Mass: 421.5104232
• Monoisotopic Mass: 421.22778876
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)C)C)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C24H28FN5O/c1-16-11-18(3)20(12-17(16)2)15-29-8-7-22-27-28-23(30(22)10-9-29)14-26-24(31)19-5-4-6-21(25)13-19/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,26,31)
• InChIKey: NBQYYRBOAJLXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-({7-[(2,4,5-trimethylphenyl)methyl]-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-[(2,4,5-trimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: 3-fluoro-N-{[7-(2,4,5-trimethylbenzyl)-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: 14.168791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.011978
• LogD (pH = 7.4): 2.776132
• Log P: 3.4774463
• Molar Refractivity: 122.5931 cm^3
• Polarizability: 44.918762 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -5.63
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5