3-benzyl-N-(6-methoxypyridin-3-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

• ChemBase ID: 332672
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n12c(nnc1CCN(C(=O)Nc1cnc(cc1)OC)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cn1)NC(=O)N1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-28-19-8-7-16(14-21-19)22-20(27)25-10-9-17-23-24-18(26(17)12-11-25)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,22,27)
• InChIKey: OJKSQCOATWRNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-N-(6-methoxypyridin-3-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• IUPAC Traditional name: 3-benzyl-N-(6-methoxypyridin-3-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• Synonyms: 3-benzyl-N-(6-methoxypyridin-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4312525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5087116
• LogD (pH = 7.4): 1.5091534
• Log P: 1.5091629
• Molar Refractivity: 107.9112 cm^3
• Polarizability: 39.662014 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.21
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4