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

• ChemBase ID: 604477
• Molecular Formular: C23H25F2N5O
• Molecular Mass: 425.4743064
• Monoisotopic Mass: 425.20271689
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C23H25F2N5O/c24-19-6-4-17(5-7-19)15-23(31)26-10-8-21-27-28-22-9-11-29(12-13-30(21)22)16-18-2-1-3-20(25)14-18/h1-7,14H,8-13,15-16H2,(H,26,31)
• InChIKey: OTOQIFZJLFQJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14813448
• LogD (pH = 7.4): 1.6136173
• Log P: 2.2970622
• Molar Refractivity: 116.4367 cm^3
• Polarizability: 43.21812 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: 1.14
• LOG S: -5.12
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7