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

• ChemBase编号: 647278
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C17H29N5O2/c1-5-15-13(3)19-22(14(15)4)12-17(24)21-9-7-20(8-10-21)11-16(23)18-6-2/h5-12H2,1-4H3,(H,18,23)
• InChIKey: JYOYVIBKCWRBHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.24
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.87

JChem

• 摩尔折射率: 105.6472 cm^3
• 极化性: 35.91337 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.398576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43726897
• LogD (pH = 7.4): -0.09947039
• Log P: -0.09293546