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

• ChemBase编号: 775366
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)11-14-12-15(18(3)17-14)16(21)20-7-5-19(6-8-20)9-10-22-4/h12-13H,5-11H2,1-4H3
• InChIKey: BKUSHDXWJAUMDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21010996
• LogD (pH = 7.4): 0.9092062
• Log P: 0.98273724
• 摩尔折射率: 99.1723 cm^3
• 极化性: 33.414967 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.51
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6