5-{5-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2,1,3-benzothiadiazole

• ChemBase编号: 715938
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: c12C(N(Cc3cn(nc3)C=C)CCc1[nH]cn2)c1cc2c(nsn2)cc1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCc2c(C1c1ccc3c(c1)nsn3)nc[nH]2
• InChI: InChI=1S/C18H17N7S/c1-2-25-10-12(8-21-25)9-24-6-5-15-17(20-11-19-15)18(24)13-3-4-14-16(7-13)23-26-22-14/h2-4,7-8,10-11,18H,1,5-6,9H2,(H,19,20)
• InChIKey: FJZRYSVASCTVMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.938939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.44416
• LogD (pH = 7.4): 2.290171
• Log P: 2.3458986
• 摩尔折射率: 112.3793 cm^3
• 极化性: 39.190758 Å^3

Provided by Chembridge

• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.66