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

• ChemBase编号: 722590
• 分子式: C13H13N5S
• 平均质量: 271.34082
• 单一同位素质量: 271.08916644
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: c1nc2c([nH]1)CCN(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H13N5S/c1-2-11-12(17-19-16-11)5-9(1)6-18-4-3-10-13(7-18)15-8-14-10/h1-2,5,8H,3-4,6-7H2,(H,14,15)
• InChIKey: NQPXOVIWVLDSRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34700492
• LogD (pH = 7.4): 1.2186887
• Log P: 1.4769348
• 摩尔折射率: 75.4258 cm^3
• 极化性: 29.277052 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.92
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2