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

• ChemBase ID: 346728
• Molecular Formular: C25H30FN5O
• Molecular Mass: 435.5370032
• Monoisotopic Mass: 435.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C25H30FN5O/c1-18-3-4-19(2)21(15-18)17-30-12-10-24-29-28-23(31(24)14-13-30)9-11-27-25(32)16-20-5-7-22(26)8-6-20/h3-8,15H,9-14,16-17H2,1-2H3,(H,27,32)
• InChIKey: PWYZJJCECPWGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-(2-{7-[(2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide
• Synonyms: N-{2-[7-(2,5-dimethylbenzyl)-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: 14.79315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66528946
• LogD (pH = 7.4): 2.4345663
• Log P: 3.1812031
• Molar Refractivity: 126.3027 cm^3
• Polarizability: 47.048992 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: 1.95
• LOG S: -5.54
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7