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

• ChemBase ID: 410516
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: n12c(nnc1CCN(Cc1c(C)cccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccccc1C)CCc1cccnc1
• InChI: InChI=1S/C23H28N6O/c1-18-5-2-3-7-20(18)17-28-12-10-21-26-27-22(29(21)14-13-28)16-25-23(30)9-8-19-6-4-11-24-15-19/h2-7,11,15H,8-10,12-14,16-17H2,1H3,(H,25,30)
• InChIKey: DEZYUOBUVBEMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-({7-[(2-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-{[7-(2-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2215395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1281016
• LogD (pH = 7.4): 0.7342009
• Log P: 1.5149633
• Molar Refractivity: 118.7898 cm^3
• Polarizability: 44.732513 Å^3
• Polar Surface Area: 75.94 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: 0.45
• LOG S: -3.57
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7