5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 818036
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(c3n(ccc3)CC2)CC)cc(c1C)C)N
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H23N3O3S/c1-4-15-16-6-5-7-20(16)8-9-21(15)18(22)14-10-12(2)13(3)17(11-14)25(19,23)24/h5-7,10-11,15H,4,8-9H2,1-3H3,(H2,19,23,24)
• InChIKey: GWCJUUODNFSNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,3-dimethylbenzenesulfonamide
• 别名: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6197104
• LogD (pH = 7.4): 2.6190739
• Log P: 2.6197188
• 摩尔折射率: 98.2895 cm^3
• 极化性: 37.758778 Å^3
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.94
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 3