4-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 501794
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-2-21-16(9-10-19-21)17(22)20-11-3-4-15(12-20)13-5-7-14(8-6-13)18(23)24/h5-10,15H,2-4,11-12H2,1H3,(H,23,24)
• InChIKey: AVBVQBJAOJSSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0676365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5375942
• LogD (pH = 7.4): -1.1365985
• Log P: 1.9826332
• 摩尔折射率: 102.4241 cm^3
• 极化性: 33.99873 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: 0.95
• LOG S: -2.4
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4