2-(ethanesulfonyl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 434247
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(S(=O)(=O)CC)C)C2
• Canonical SMILES: CCS(=O)(=O)C(C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C17H21N3O3S/c1-3-24(22,23)12(2)17(21)20-10-9-14-15(11-20)19-16(18-14)13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,18,19)
• InChIKey: YLQBKXVDYLQSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-(ethanesulfonyl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[2-(ethylsulfonyl)propanoyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.841466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55927175
• LogD (pH = 7.4): 0.7757422
• Log P: 0.79518354
• 摩尔折射率: 102.588 cm^3
• 极化性: 36.79567 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: 1.28
• LOG S: -3.88
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4