1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}azepane

• ChemBase编号: 427785
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)N1CCCCCC1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1)nc[nH]2)N1CCCCCC1
• InChI: InChI=1S/C12H20N4O2S/c17-19(18,15-6-3-1-2-4-7-15)16-8-5-11-12(9-16)14-10-13-11/h10H,1-9H2,(H,13,14)
• InChIKey: HDZATMVWYJRSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}azepane
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}azepane
• 别名: 5-(azepan-1-ylsulfonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.431519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9035299
• LogD (pH = 7.4): -0.3989442
• Log P: -0.38300171
• 摩尔折射率: 73.5141 cm^3
• 极化性: 29.131264 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.07
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 0