4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2,1,3-benzoxadiazole

• ChemBase编号: 662503
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: c1(c2c(non2)ccc1)C1c2nc[nH]c2CCN1
• Canonical SMILES: C1NC(c2c(C1)[nH]cn2)c1cccc2c1non2
• InChI: InChI=1S/C12H11N5O/c1-2-7(10-9(3-1)16-18-17-10)11-12-8(4-5-13-11)14-6-15-12/h1-3,6,11,13H,4-5H2,(H,14,15)
• InChIKey: QLAOJVLFGMQKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2,1,3-benzoxadiazole
• 别名: 4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-2,1,3-benzoxadiazole

理论计算性质

JChem

• Acid pKa: 12.943022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2329144
• LogD (pH = 7.4): 0.18023616
• Log P: 0.5122368
• 摩尔折射率: 65.4708 cm^3
• 极化性: 25.615536 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -0.27
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 1