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

• ChemBase编号: 637383
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(noc1C(C)C)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1noc(n1)C(C)C)n1cccn1
• InChI: InChI=1S/C14H19N5O3/c1-10(2)11-16-13(17-22-11)18-8-4-14(5-9-18,12(20)21)19-7-3-6-15-19/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,20,21)
• InChIKey: OLFPWWBSYFQXJF-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-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5801952
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18040413
• LogD (pH = 7.4): -1.6062686
• Log P: 1.6097473
• 摩尔折射率: 91.2396 cm^3
• 极化性: 29.378832 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.64
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4