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

• ChemBase ID: 352968
• Molecular Formular: C24H28FN5O
• Molecular Mass: 421.5104232
• Monoisotopic Mass: 421.22778876
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C24H28FN5O/c1-17-7-8-20(18(2)15-17)24(31)26-11-9-22-27-28-23-10-12-29(13-14-30(22)23)16-19-5-3-4-6-21(19)25/h3-8,15H,9-14,16H2,1-2H3,(H,26,31)
• InChIKey: MJEKRDWDTVEDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.561927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8255032
• LogD (pH = 7.4): 2.5767107
• Log P: 3.2010376
• Molar Refractivity: 122.2513 cm^3
• Polarizability: 44.996834 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -5.59
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6