1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 435394
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1c(noc1C(C)C)N1CCC(n2nc(cc2)C(C)C)(C(=O)O)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C)C
• InChI: InChI=1S/C17H25N5O3/c1-11(2)13-5-8-22(19-13)17(15(23)24)6-9-21(10-7-17)16-18-14(12(3)4)25-20-16/h5,8,11-12H,6-7,9-10H2,1-4H3,(H,23,24)
• InChIKey: GKUAEWXEHRVGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8565679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.440093
• LogD (pH = 7.4): -0.12949188
• Log P: 2.9279246
• 摩尔折射率: 105.0325 cm^3
• 极化性: 34.780388 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.78
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5