1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 375015
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-12-22(18-6-8-19(26-5)9-7-18)10-11-23(14)20(25)13-24-17(4)15(2)16(3)21-24/h6-9,14H,10-13H2,1-5H3
• InChIKey: IUTZVZQCMMEMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 4-(4-methoxyphenyl)-2-methyl-1-[(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): 2.339215
• LogD (pH = 7.4): 2.3607154
• Log P: 2.360995
• 摩尔折射率: 114.8746 cm^3
• 极化性: 39.046402 Å^3
• 极化表面积: 50.6 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4