2-(2-benzyl-3-oxopiperazin-1-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 444410
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCNC(=O)C1Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-15(3)19(14(2)23-25)22-18(26)13-24-11-10-21-20(27)17(24)12-16-8-6-5-7-9-16/h5-9,17H,4,10-13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: NDHFZJCWJTVNGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.424526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1160908
• LogD (pH = 7.4): 1.1656278
• Log P: 1.1663367
• 摩尔折射率: 117.6906 cm^3
• 极化性: 39.957367 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6