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

• ChemBase编号: 827995
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O/c1-16-19(17(2)22-21-16)8-9-20(25)24-14-12-23(13-15-24)11-10-18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3,(H,21,22)
• InChIKey: SYVWRFGIGVQMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(2-phenylethyl)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): 0.33853358
• LogD (pH = 7.4): 1.9132645
• Log P: 2.1913416
• 摩尔折射率: 102.4285 cm^3
• 极化性: 38.758934 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6