1-methyl-4-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 633014
• 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)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCN(C(C1)C(=O)O)C)C
• InChI: InChI=1S/C14H22N4O3/c1-9(2)6-10-7-11(16-15-10)13(19)18-5-4-17(3)12(8-18)14(20)21/h7,9,12H,4-6,8H2,1-3H3,(H,15,16)(H,20,21)
• InChIKey: NKPJBSKJDFXVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid
• 别名: 4-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.69098824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0995667
• LogD (pH = 7.4): -2.35999
• Log P: -2.096312
• 摩尔折射率: 78.7427 cm^3
• 极化性: 29.688784 Å^3
• 极化表面积: 89.53 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: -0.17
• LOG S: -4.58
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4