2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 527006
• 分子式: C12H14N4O3S2
• 平均质量: 326.39456
• 单一同位素质量: 326.05073233
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C12H14N4O3S2/c17-11(6-15-21(18,19)12-2-1-5-20-12)16-4-3-9-10(7-16)14-8-13-9/h1-2,5,8,15H,3-4,6-7H2,(H,13,14)
• InChIKey: NQVXBMPWXRNORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]thiophene-2-sulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.771864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2450583
• LogD (pH = 7.4): -0.7462168
• Log P: -0.7135534
• 摩尔折射率: 77.4212 cm^3
• 极化性: 30.531702 Å^3
• 极化表面积: 95.16 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: 2
• Log P: -0.22
• LOG S: -2.7
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3