5-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 501873
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: S(=O)(=O)(Cc1c(CN2Cc3c([nH]cn3)CC2)cccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Cc1ccccc1CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H21N3O2S/c24-26(25,18-8-2-1-3-9-18)14-17-7-5-4-6-16(17)12-23-11-10-19-20(13-23)22-15-21-19/h1-9,15H,10-14H2,(H,21,22)
• InChIKey: UALLRENFXFUZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{2-[(phenylsulfonyl)methyl]benzyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2244203
• LogD (pH = 7.4): 1.988609
• Log P: 2.0502765
• 摩尔折射率: 103.4766 cm^3
• 极化性: 40.382412 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.13
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5