1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-(2-methoxybenzoyl)piperazine

• ChemBase编号: 828273
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H26N4O3/c1-5-24-15(3)18(14(2)21-24)20(26)23-12-10-22(11-13-23)19(25)16-8-6-7-9-17(16)27-4/h6-9H,5,10-13H2,1-4H3
• InChIKey: KAICQRDPWNNUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-(2-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-4-(2-methoxybenzoyl)piperazine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1568995
• LogD (pH = 7.4): 1.1573491
• Log P: 1.1573548
• 摩尔折射率: 115.778 cm^3
• 极化性: 38.714184 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.36
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4