2-(5-acetylthiophen-3-yl)-1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one

• ChemBase编号: 579397
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H20N2O2S/c1-3-14-15-5-4-6-18(15)7-8-19(14)17(21)10-13-9-16(12(2)20)22-11-13/h4-6,9,11,14H,3,7-8,10H2,1-2H3
• InChIKey: PGBBCPWBQOJTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethanone
• 别名: 1-{4-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4375393
• LogD (pH = 7.4): 2.4375393
• Log P: 2.4375393
• 摩尔折射率: 87.3933 cm^3
• 极化性: 33.406433 Å^3
• 极化表面积: 42.31 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.15
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4