3-[4-(3-ethyl-1H-indole-2-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 447416
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C20H20N6O/c1-2-14-15-5-3-4-6-16(15)24-18(14)20(27)26-11-9-25(10-12-26)19-17(13-21)22-7-8-23-19/h3-8,24H,2,9-12H2,1H3
• InChIKey: LRFNDHBWFGMLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-ethyl-1H-indole-2-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[4-(3-ethyl-1H-indole-2-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
• 别名: 3-{4-[(3-ethyl-1H-indol-2-yl)carbonyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.400383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3872902
• LogD (pH = 7.4): 2.38729
• Log P: 2.3872905
• 摩尔折射率: 103.4339 cm^3
• 极化性: 39.393124 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.26
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3