3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 658016
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C20H23N3O2/c1-4-16-18-6-5-9-22(18)10-11-23(16)20(25)19-13(2)21(3)17-8-7-14(24)12-15(17)19/h5-9,12,16,24H,4,10-11H2,1-3H3
• InChIKey: RCYNWDHDUZMDOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.499594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.205236
• LogD (pH = 7.4): 3.2018616
• Log P: 3.205279
• 摩尔折射率: 99.163 cm^3
• 极化性: 38.278084 Å^3
• 极化表面积: 50.4 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.71
• 极化表面积: 50.4 Å^2
• 可自由旋转的化学键: 2