2-(4-fluorophenyl)-2-hydroxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase ID: 603354
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)C(c1ccc(cc1)F)O)CC2
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)O
• InChI: InChI=1S/C22H23FN4O2/c23-18-9-7-17(8-10-18)21(28)22(29)26-13-12-20-25-24-19(27(20)15-14-26)11-6-16-4-2-1-3-5-16/h1-5,7-10,21,28H,6,11-15H2
• InChIKey: GONKDINNCFJHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-hydroxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-hydroxy-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
• Synonyms: 1-(4-fluorophenyl)-2-oxo-2-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.41398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0882707
• LogD (pH = 7.4): 2.0887911
• Log P: 2.088802
• Molar Refractivity: 109.0371 cm^3
• Polarizability: 40.797543 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -4.02
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5