3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 432778
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15N3O3S/c16-12(5-9-2-4-19(17,18)7-9)15-3-1-10-11(6-15)14-8-13-10/h2,4,8-9H,1,3,5-7H2,(H,13,14)
• InChIKey: XCFMIVXTANDYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.442831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4862678
• LogD (pH = 7.4): -1.9716316
• Log P: -1.9549601
• 摩尔折射率: 70.6248 cm^3
• 极化性: 27.476227 Å^3
• 极化表面积: 83.13 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: -1.37
• LOG S: -1.39
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 2