2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 513054
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCN(CC1)c1nccnc1C#N)C
• InChI: InChI=1S/C18H24N8O/c1-4-26-14(3)17(13(2)23-26)22-16(27)12-24-7-9-25(10-8-24)18-15(11-19)20-5-6-21-18/h5-6H,4,7-10,12H2,1-3H3,(H,22,27)
• InChIKey: LIIMEVZLLNPBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426392
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21126913
• LogD (pH = 7.4): 0.35513335
• Log P: 0.35735315
• 摩尔折射率: 115.6411 cm^3
• 极化性: 38.126163 Å^3
• 极化表面积: 102.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.55
• 极化表面积: 102.97 Å^2
• 可自由旋转的化学键: 5