1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 453776
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)O)C
• InChI: InChI=1S/C14H21N3O3/c1-3-5-11-8-12(16(2)15-11)13(18)17-7-4-6-10(9-17)14(19)20/h8,10H,3-7,9H2,1-2H3,(H,19,20)
• InChIKey: ZATCSHVFVIMTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8802857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5069156
• LogD (pH = 7.4): -2.1025414
• Log P: 1.1245922
• 摩尔折射率: 85.758 cm^3
• 极化性: 28.08247 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.33
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4