N-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)-N-phenylmethanesulfonamide

• ChemBase编号: 773571
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(N(C(C(=O)N1Cc2c([nH]cn2)CC1)C)c1ccccc1)C
• Canonical SMILES: O=C(C(N(S(=O)(=O)C)c1ccccc1)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H20N4O3S/c1-12(20(24(2,22)23)13-6-4-3-5-7-13)16(21)19-9-8-14-15(10-19)18-11-17-14/h3-7,11-12H,8-10H2,1-2H3,(H,17,18)
• InChIKey: PNMBWDDDMUNNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)-N-phenylmethanesulfonamide
• IUPAC传统名: N-(1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)-N-phenylmethanesulfonamide
• 别名: N-[1-methyl-2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-N-phenylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.44468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85541564
• LogD (pH = 7.4): -0.34078947
• Log P: -0.32411873
• 摩尔折射率: 90.1747 cm^3
• 极化性: 35.448925 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.58
• LOG S: -2.24
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3