N,N-dimethyl-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonamide

• ChemBase编号: 675804
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C14H18N4O2S/c1-17(2)21(19,20)18-9-8-12-13(10-18)16-14(15-12)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,16)
• InChIKey: KWNYYDYUSSVXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonamide
• 别名: N,N-dimethyl-2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.72688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.119150184
• LogD (pH = 7.4): 0.3429868
• Log P: 0.34683374
• 摩尔折射率: 91.8727 cm^3
• 极化性: 32.71898 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.84
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1