2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-fluoro-3-methyl-1H-indole

• ChemBase编号: 476703
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)[nH]c2c(c1C)cccc2F
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C19H20FN3O/c1-3-15-16-8-5-9-22(16)10-11-23(15)19(24)17-12(2)13-6-4-7-14(20)18(13)21-17/h4-9,15,21H,3,10-11H2,1-2H3
• InChIKey: LGCWBEDYQFZJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-fluoro-3-methyl-1H-indole
• IUPAC传统名: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-fluoro-3-methyl-1H-indole
• 别名: 1-ethyl-2-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 11.816303
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6617312
• LogD (pH = 7.4): 3.661717
• Log P: 3.6617315
• 摩尔折射率: 92.2708 cm^3
• 极化性: 35.564907 Å^3
• 极化表面积: 41.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.22
• 极化表面积: 41.03 Å^2
• 可自由旋转的化学键: 2