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

• ChemBase ID: 375812
• Molecular Formular: C23H26FN5O3
• Molecular Mass: 439.4826432
• Monoisotopic Mass: 439.20196794
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)OC)OC)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)c2cccc(c2)F)cc(c1)OC
• InChI: InChI=1S/C23H26FN5O3/c1-31-19-10-16(11-20(13-19)32-2)15-28-7-6-21-26-27-22(29(21)9-8-28)14-25-23(30)17-4-3-5-18(24)12-17/h3-5,10-13H,6-9,14-15H2,1-2H3,(H,25,30)
• InChIKey: ZUROIWUAURGSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• IUPAC Traditional name: N-({7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• Synonyms: N-{[7-(3,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168791
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6987795
• LogD (pH = 7.4): 1.0418727
• Log P: 1.6218396
• Molar Refractivity: 120.3959 cm^3
• Polarizability: 44.707085 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.63
• LOG S: -4.23
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5