4-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 419465
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCN(C(C1)C(=O)O)C)C
• InChI: InChI=1S/C14H22N4O3/c1-5-18-10(3)12(9(2)15-18)13(19)17-7-6-16(4)11(8-17)14(20)21/h11H,5-8H2,1-4H3,(H,20,21)
• InChIKey: OAQGJILKHPRBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.89154583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7555544
• LogD (pH = 7.4): -3.0161357
• Log P: -2.7528527
• 摩尔折射率: 90.203 cm^3
• 极化性: 29.535913 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -4.62
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3