N-(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase编号: 316140
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)c2ccc(NS(=O)(=O)CC)cc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc(cc1)NS(=O)(=O)CC
• InChI: InChI=1S/C18H23N3O3S/c1-3-16-17-6-5-11-20(17)12-13-21(16)18(22)14-7-9-15(10-8-14)19-25(23,24)4-2/h5-11,16,19H,3-4,12-13H2,1-2H3
• InChIKey: DZBCMVGBAVWNFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.184542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8689018
• LogD (pH = 7.4): 1.8627195
• Log P: 1.8689815
• 摩尔折射率: 97.6048 cm^3
• 极化性: 37.938602 Å^3
• 极化表面积: 71.41 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4