3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 835110
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1c(C)n[nH]c1C)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-14-7-5-6-8-19(14)23-11-12-24(15(2)13-23)20(25)10-9-18-16(3)21-22-17(18)4/h5-8,15H,9-13H2,1-4H3,(H,21,22)
• InChIKey: ZUWCCUGVFATOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9874067
• LogD (pH = 7.4): 2.9991727
• Log P: 2.999324
• 摩尔折射率: 103.0194 cm^3
• 极化性: 38.36974 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4