1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 452764
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-15(2)21-24(16(14)3)13-19(25)22-9-11-23(12-10-22)20(26)17-5-7-18(27-4)8-6-17/h5-8H,9-13H2,1-4H3
• InChIKey: GVDWSBOQTVYDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 1-(4-methoxybenzoyl)-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1321205
• LogD (pH = 7.4): 1.1343403
• Log P: 1.1343687
• 摩尔折射率: 114.899 cm^3
• 极化性: 38.919262 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: 1.73
• LOG S: -3.38
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4