2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-3-ylmethyl)acetamide

• ChemBase编号: 750954
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(Cc1n[nH]cc1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(Cc1n[nH]cc1)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O3/c1-3-4-12-25-13-14-26(21(29)20(25)28)18(16-8-6-5-7-9-16)19(27)24(2)15-17-10-11-22-23-17/h5-11,18H,3-4,12-15H2,1-2H3,(H,22,23)
• InChIKey: LZYDAOFXCCJDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.18552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3343345
• LogD (pH = 7.4): 1.334392
• Log P: 1.3343928
• 摩尔折射率: 109.4103 cm^3
• 极化性: 41.74399 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -3.64
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 8