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

• ChemBase ID: 435700
• Molecular Formular: C23H26ClN5O3
• Molecular Mass: 455.93724
• Monoisotopic Mass: 455.1724174
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C23H26ClN5O3/c1-31-18-9-8-17(21(24)22(18)32-2)15-28-11-10-19-26-27-20(29(19)13-12-28)14-25-23(30)16-6-4-3-5-7-16/h3-9H,10-15H2,1-2H3,(H,25,30)
• InChIKey: DLLZZVLNAJHGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840666
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13695757
• LogD (pH = 7.4): 1.5795718
• Log P: 2.0831823
• Molar Refractivity: 124.9843 cm^3
• Polarizability: 46.92988 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: 1.49
• LOG S: -4.14
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5