7-(3-fluoro-2-methoxybenzoyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 823160
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1c(c(F)ccc1)OC)CC2
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C22H23FN4O2/c1-29-21-17(8-5-9-18(21)23)22(28)26-13-12-20-25-24-19(27(20)15-14-26)11-10-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3
• InChIKey: KLGAGNOUOACPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-fluoro-2-methoxybenzoyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(3-fluoro-2-methoxybenzoyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(3-fluoro-2-methoxybenzoyl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6655924
• LogD (pH = 7.4): 2.6661172
• Log P: 2.6661239
• Molar Refractivity: 110.1107 cm^3
• Polarizability: 40.64846 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -4.06
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5