4-(3-ethyl-1H-pyrazole-4-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 705020
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H26N4O2/c1-5-17-16(12-20-21-17)18(24)22-10-11-23(19(2,3)13-22)14-6-8-15(25-4)9-7-14/h6-9,12H,5,10-11,13H2,1-4H3,(H,20,21)
• InChIKey: XSHOGSRHOGTCKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1H-pyrazole-4-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(3-ethyl-1H-pyrazole-4-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• Acid pKa: 11.516984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6711373
• LogD (pH = 7.4): 2.6848376
• Log P: 2.6850486
• 摩尔折射率: 99.9044 cm^3
• 极化性: 37.152893 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 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: -3.4
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4