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

• ChemBase ID: 631281
• Molecular Formular: C23H26ClN5O2
• Molecular Mass: 439.93784
• Monoisotopic Mass: 439.17750278
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H26ClN5O2/c1-31-20-7-5-18(6-8-20)23(30)25-11-9-21-26-27-22-10-12-28(13-14-29(21)22)16-17-3-2-4-19(24)15-17/h2-8,15H,9-14,16H2,1H3,(H,25,30)
• InChIKey: AZMPNRGGDQLRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.049492747
• LogD (pH = 7.4): 1.8089826
• Log P: 2.4778664
• Molar Refractivity: 123.2205 cm^3
• Polarizability: 46.203266 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -5.23
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6