2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-6-methylimidazo[1,2-a]pyridine

• ChemBase ID: 832620
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-16-7-8-19-23-18(15-27(19)14-16)22(29)26-10-9-20-24-25-21(28(20)12-11-26)13-17-5-3-2-4-6-17/h2-8,14-15H,9-13H2,1H3
• InChIKey: CGNGSBWCMNKPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-6-methylimidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-6-methylimidazo[1,2-a]pyridine
• Synonyms: 3-benzyl-7-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9128772
• LogD (pH = 7.4): 1.9219825
• Log P: 1.9220998
• Molar Refractivity: 113.3777 cm^3
• Polarizability: 41.4126 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -3.24
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 3