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

• ChemBase编号: 314126
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H30N4O/c1-6-15-11-20(9-10-21(15)12(2)3)17(22)8-7-16-13(4)18-19-14(16)5/h12,15H,6-11H2,1-5H3,(H,18,19)
• InChIKey: FRZMDRFWWNJYSD-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.74230003
• LogD (pH = 7.4): 1.0351942
• Log P: 1.8906877
• 摩尔折射率: 91.1711 cm^3
• 极化性: 34.762245 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5