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

• ChemBase编号: 454205
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H28N4O/c1-14-5-7-18(8-6-14)23-11-12-24(15(2)13-23)20(25)10-9-19-16(3)17(4)21-22-19/h5-8,15H,9-13H2,1-4H3,(H,21,22)
• InChIKey: LIYXVCZDZAUXMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2410634
• LogD (pH = 7.4): 3.2551093
• Log P: 3.2552912
• 摩尔折射率: 103.0453 cm^3
• 极化性: 38.371834 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