2-[4-(3-cyanophenyl)-3-oxopiperazin-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 770138
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(=O)N(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C18H20N6O2/c1-13-16(10-22(2)21-13)20-17(25)11-23-6-7-24(18(26)12-23)15-5-3-4-14(8-15)9-19/h3-5,8,10H,6-7,11-12H2,1-2H3,(H,20,25)
• InChIKey: IIIACGGAMPKECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanophenyl)-3-oxopiperazin-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(3-cyanophenyl)-3-oxopiperazin-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[4-(3-cyanophenyl)-3-oxo-1-piperazinyl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.327289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11146381
• LogD (pH = 7.4): 0.1224165
• Log P: 0.12260742
• 摩尔折射率: 109.0753 cm^3
• 极化性: 36.35267 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.23
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 4