3-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase编号: 377471
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: C1(=O)C(N(Cc2cn(nc2)CCC(=O)O)CCN1C)CC
• Canonical SMILES: CCC1N(CCN(C1=O)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H22N4O3/c1-3-12-14(21)16(2)6-7-17(12)9-11-8-15-18(10-11)5-4-13(19)20/h8,10,12H,3-7,9H2,1-2H3,(H,19,20)
• InChIKey: UMXQFYGUMUWQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]pyrazol-1-yl}propanoic acid
• 别名: 3-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6321514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3420103
• LogD (pH = 7.4): -3.1586924
• Log P: -2.3091028
• 摩尔折射率: 89.0372 cm^3
• 极化性: 29.96224 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: -0.39
• LOG S: -2.32
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6