1-ethyl-3-[(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)sulfanyl]pyrrolidine-2,5-dione

• ChemBase编号: 728359
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: N1(C(=O)C(CC1=O)Sc1c(C(=O)N2Cc3c([nH]cn3)CC2)cccc1)CC
• Canonical SMILES: CCN1C(=O)CC(C1=O)Sc1ccccc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H20N4O3S/c1-2-23-17(24)9-16(19(23)26)27-15-6-4-3-5-12(15)18(25)22-8-7-13-14(10-22)21-11-20-13/h3-6,11,16H,2,7-10H2,1H3,(H,20,21)
• InChIKey: NKWUZYYXLGJXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)sulfanyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-[(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)sulfanyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-{[2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)phenyl]thio}pyrrolidine-2,5-dione

理论计算性质

JChem

• Acid pKa: 12.436507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13396236
• LogD (pH = 7.4): 0.3805531
• Log P: 0.3972157
• 摩尔折射率: 103.1826 cm^3
• 极化性: 39.055763 Å^3
• 极化表面积: 86.37 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: -0.38
• LOG S: -2.99
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4