3-butyl-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-methylpiperazin-2-one

• ChemBase编号: 638296
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H28N4O2/c1-5-6-7-15-17(23)20(4)10-11-21(15)16(22)9-8-14-12(2)18-19-13(14)3/h15H,5-11H2,1-4H3,(H,18,19)
• InChIKey: AYFOXVZFXCEOLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2549529
• LogD (pH = 7.4): 1.2583363
• Log P: 1.2583796
• 摩尔折射率: 90.9619 cm^3
• 极化性: 34.460148 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.24
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6