N-(2-{7-[(3,5-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: 599461
• Molecular Formular: C25H30FN5O
• Molecular Mass: 435.5370032
• Monoisotopic Mass: 435.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc(cc(c1)C)C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C25H30FN5O/c1-18-13-19(2)15-21(14-18)17-30-10-8-24-29-28-23(31(24)12-11-30)7-9-27-25(32)16-20-3-5-22(26)6-4-20/h3-6,13-15H,7-12,16-17H2,1-2H3,(H,27,32)
• InChIKey: SYFFXSMEESGNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(3,5-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-[(3,5-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-(3,5-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: 14.80302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67764723
• LogD (pH = 7.4): 2.4458432
• Log P: 3.1812031
• Molar Refractivity: 126.3027 cm^3
• Polarizability: 47.04911 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: 2.0
• LOG S: -5.74
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7