4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 327923
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCNC(C1)C(=O)O)C
• InChI: InChI=1S/C13H20N4O3/c1-3-5-17-7-10(9(2)15-17)12(18)16-6-4-14-11(8-16)13(19)20/h7,11,14H,3-6,8H2,1-2H3,(H,19,20)
• InChIKey: MYGYNHWPKCWLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(3-methyl-1-propylpyrazole-4-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.89471424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6026554
• LogD (pH = 7.4): -2.7205648
• Log P: -2.601992
• 摩尔折射率: 84.2826 cm^3
• 极化性: 27.782656 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.54
• LOG S: -4.16
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4