4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperazine-2-carboxylic acid

• ChemBase编号: 859552
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: O=C(N1CCNC(C1)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H20N4O3/c1-8-10(9(2)16-15-8)3-4-12(18)17-6-5-14-11(7-17)13(19)20/h11,14H,3-7H2,1-2H3,(H,15,16)(H,19,20)
• InChIKey: LBDQBRMHWBABLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperazine-2-carboxylic acid
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1798226
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9846222
• LogD (pH = 7.4): -3.0991554
• Log P: -2.9860992
• 摩尔折射率: 73.5961 cm^3
• 极化性: 27.983463 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -4.78
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4