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编号: 832620
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9128772
• LogD (pH = 7.4): 1.9219825
• Log P: 1.9220998
• 摩尔折射率: 113.3777 cm^3
• 极化性: 41.4126 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.24
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3