1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 623055
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H22N2O3S/c1-3-16-17-5-4-10-19(17)11-12-20(16)18(21)13-14-6-8-15(9-7-14)24(2,22)23/h4-10,16H,3,11-13H2,1-2H3
• InChIKey: DVRMVXCBYDQNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-(4-methanesulfonylphenyl)ethanone
• 别名: 1-ethyl-2-{[4-(methylsulfonyl)phenyl]acetyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.807319
• LogD (pH = 7.4): 1.807319
• Log P: 1.807319
• 摩尔折射率: 94.1042 cm^3
• 极化性: 36.97555 Å^3
• 极化表面积: 59.38 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: 0
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 4