2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-phenylacetamide

• ChemBase编号: 695121
• 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)NCc1n[nH]c(c1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-4-10-25-11-12-26(21(29)20(25)28)18(16-8-6-5-7-9-16)19(27)22-14-17-13-15(2)23-24-17/h5-9,13,18H,3-4,10-12,14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: QICXENDACULHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.244651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.310113
• LogD (pH = 7.4): 1.3102754
• Log P: 1.310278
• 摩尔折射率: 109.6633 cm^3
• 极化性: 41.666885 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.63
• LOG S: -3.93
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 8