5-(2-phenylmethanesulfonylbenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 720642
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: S(=O)(=O)(c1c(C(=O)N2Cc3c([nH]cn3)CC2)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1S(=O)(=O)Cc1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H19N3O3S/c24-20(23-11-10-17-18(12-23)22-14-21-17)16-8-4-5-9-19(16)27(25,26)13-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,21,22)
• InChIKey: ISIUSPUQJJLZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylmethanesulfonylbenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2-phenylmethanesulfonylbenzoyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[2-(benzylsulfonyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8756942
• LogD (pH = 7.4): 1.3902097
• Log P: 1.4068723
• 摩尔折射率: 103.8057 cm^3
• 极化性: 39.94095 Å^3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.36
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4