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

• ChemBase编号: 498948
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1nc([nH]n1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H26N6O3/c1-3-4-10-25-11-12-26(20(29)19(25)28)17(15-8-6-5-7-9-15)18(27)21-13-16-22-14(2)23-24-16/h5-9,17H,3-4,10-13H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: FJGNWDMNOMREKI-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-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 9.045127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0676105
• LogD (pH = 7.4): 1.058617
• Log P: 1.0680674
• 摩尔折射率: 108.1613 cm^3
• 极化性: 40.811565 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.23
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 8