3-butyl-1-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 446234
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H25N5O2/c1-4-5-6-12-15(22)19(3)9-10-20(12)14(21)8-7-13-16-11(2)17-18-13/h12H,4-10H2,1-3H3,(H,16,17,18)
• InChIKey: YHJIYSNWLAYEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7193723
• LogD (pH = 7.4): 0.7123959
• Log P: 0.72016764
• 摩尔折射率: 84.4446 cm^3
• 极化性: 31.846869 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.36
• LOG S: -1.75
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6