3-{4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase编号: 777690
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(N(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C15H26N4O2/c1-4-18-8-7-17(12-15(18,2)3)10-13-9-16-19(11-13)6-5-14(20)21/h9,11H,4-8,10,12H2,1-3H3,(H,20,21)
• InChIKey: DPGOEWHPTZCKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]pyrazol-1-yl}propanoic acid
• 别名: 3-{4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.68477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7768923
• LogD (pH = 7.4): -1.7825484
• Log P: -1.7733425
• 摩尔折射率: 94.1438 cm^3
• 极化性: 32.071724 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6