4-methoxy-N-{2-[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase ID: 826008
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cnccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C22H26N6O2/c1-30-19-6-4-18(5-7-19)22(29)24-11-8-20-25-26-21-9-12-27(13-14-28(20)21)16-17-3-2-10-23-15-17/h2-7,10,15H,8-9,11-14,16H2,1H3,(H,24,29)
• InChIKey: DHFAMXNXQBGTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{2-[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 4-methoxy-N-{2-[7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• Synonyms: 4-methoxy-N-{2-[7-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8273287
• LogD (pH = 7.4): -0.056952756
• Log P: 0.6561493
• Molar Refractivity: 116.2588 cm^3
• Polarizability: 43.43481 Å^3
• Polar Surface Area: 85.17 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: -0.26
• LOG S: -3.8
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6