1-[4-acetyl-2,3-bis(1-methyl-1H-indol-3-yl)-1,2,3,4-tetrahydropyrazin-1-yl]ethan-1-one

• ChemBase编号: 195188
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(C2C(c3cn(c4c3cccc4)C)N(C=CN2C(=O)C)C(=O)C)cn(c2c1cccc2)C
• Canonical SMILES: CC(=O)N1C=CN(C(C1c1cn(c2c1cccc2)C)c1cn(c2c1cccc2)C)C(=O)C
• InChI: InChI=1S/C26H26N4O2/c1-17(31)29-13-14-30(18(2)32)26(22-16-28(4)24-12-8-6-10-20(22)24)25(29)21-15-27(3)23-11-7-5-9-19(21)23/h5-16,25-26H,1-4H3
• InChIKey: UVAQROSNPJICDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-acetyl-2,3-bis(1-methyl-1H-indol-3-yl)-1,2,3,4-tetrahydropyrazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-acetyl-2,3-bis(1-methylindol-3-yl)-2,3-dihydropyrazin-1-yl]ethanone

登记号

• PubChem SID: 164251098
• PubChem CID: 2828444

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7784991
• LogD (pH = 7.4): 2.7784991
• Log P: 2.7784991
• 摩尔折射率: 124.4902 cm^3
• 极化性: 50.074455 Å^3
• 极化表面积: 50.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds