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

• ChemBase ID: 518609
• Molecular Formular: C23H26ClN5O2
• Molecular Mass: 439.93784
• Monoisotopic Mass: 439.17750278
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(Cl)cc1)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H26ClN5O2/c1-16(25-23(30)18-4-3-5-20(14-18)31-2)22-27-26-21-10-11-28(12-13-29(21)22)15-17-6-8-19(24)9-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,25,30)
• InChIKey: PSZJBPXMPJLWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.544371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4358588
• LogD (pH = 7.4): 2.1866663
• Log P: 2.809618
• Molar Refractivity: 123.015 cm^3
• Polarizability: 46.202072 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -4.92
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5