4-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 683919
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-4-19-14(2)22-24(15(19)3)13-20(25)23-11-5-6-18(12-23)16-7-9-17(10-8-16)21(26)27/h7-10,18H,4-6,11-13H2,1-3H3,(H,26,27)
• InChIKey: SDTBPNUXAMWOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.121975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3679866
• LogD (pH = 7.4): -0.3041045
• Log P: 2.483327
• 摩尔折射率: 116.0098 cm^3
• 极化性: 39.560146 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.28
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5