1-(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 351013
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H23N3O2/c1-5-14-15-7-6-8-20(15)9-10-21(14)18(23)16-11(2)17(13(4)22)19-12(16)3/h6-8,14,19H,5,9-10H2,1-4H3
• InChIKey: IIARFZSMBOYAJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.2792 cm^3
• 极化性: 33.919983 Å^3
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.449248
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2573605
• LogD (pH = 7.4): 2.2573571
• Log P: 2.2573607

Provided by Chembridge

• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.94