4-(2-methoxyphenyl)-2-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 766233
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)12-17-13-19(23(4)22-17)21(26)25-11-10-24(14-16(25)3)18-8-6-7-9-20(18)27-5/h6-9,13,15-16H,10-12,14H2,1-5H3
• InChIKey: UDYJVFJSSHELGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 极化性: 40.75613 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1792946
• LogD (pH = 7.4): 3.1797311
• Log P: 3.1797369
• 摩尔折射率: 119.5093 cm^3

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.4