3-butyl-1-methyl-4-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 580618
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)n(nc(c1)c1ccccc1)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-4-5-11-17-19(25)22(2)12-13-24(17)20(26)18-14-16(21-23(18)3)15-9-7-6-8-10-15/h6-10,14,17H,4-5,11-13H2,1-3H3
• InChIKey: NWXPRWYFXGWMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-(2-methyl-5-phenylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.5794532
• LogD (pH = 7.4): 2.5794668
• Log P: 2.579467
• 摩尔折射率: 112.426 cm^3
• 极化性: 39.73826 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.087114
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3