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

• ChemBase编号: 331362
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C13H20N4O3/c1-2-16-6-5-15(10-12(16)18)8-11-7-14-17(9-11)4-3-13(19)20/h7,9H,2-6,8,10H2,1H3,(H,19,20)
• InChIKey: CSTQQNNZYANXNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7425377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7203794
• LogD (pH = 7.4): -3.904967
• Log P: -2.5982003
• 摩尔折射率: 84.7679 cm^3
• 极化性: 28.132286 Å^3
• 极化表面积: 78.67 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: -0.88
• LOG S: -1.8
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6