1-(2-methoxyphenyl)-2,2-dimethyl-4-(3-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 770839
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-5-8-16-15(13-21-22-16)19(25)23-11-12-24(20(2,3)14-23)17-9-6-7-10-18(17)26-4/h6-7,9-10,13H,5,8,11-12,14H2,1-4H3,(H,21,22)
• InChIKey: ZKQMIXVLSZTYTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.456732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1292298
• LogD (pH = 7.4): 3.1295745
• Log P: 3.1296172
• 摩尔折射率: 104.5054 cm^3
• 极化性: 38.994595 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.73
• LOG S: -4.13
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5