5-butyl-4-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 517485
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2cc(ccc2)C)c(nn(c1)C)C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1cn(nc1C)C)c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-5-6-9-18-12-24(17-10-7-8-15(2)11-17)20(26)14-25(18)21(27)19-13-23(4)22-16(19)3/h7-8,10-11,13,18H,5-6,9,12,14H2,1-4H3
• InChIKey: PVNIMTOWXIPMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(1,3-dimethylpyrazole-4-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• 别名: 5-butyl-4-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279394
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.776807
• LogD (pH = 7.4): 2.7769492
• Log P: 2.7769508
• 摩尔折射率: 117.1195 cm^3
• 极化性: 40.059193 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5