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

• ChemBase ID: 379699
• Molecular Formular: C27H28FN5O
• Molecular Mass: 457.5425232
• Monoisotopic Mass: 457.22778876
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H28FN5O/c28-23-10-8-20(9-11-23)18-27(34)29-14-12-25-30-31-26-13-15-32(16-17-33(25)26)19-22-6-3-5-21-4-1-2-7-24(21)22/h1-11H,12-19H2,(H,29,34)
• InChIKey: MDZXUUXNFSSHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6990289
• LogD (pH = 7.4): 2.4607344
• Log P: 3.143837
• Molar Refractivity: 132.6705 cm^3
• Polarizability: 51.020588 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -5.7
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7