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

• ChemBase编号: 523811
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1c(noc1C(C)C)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1noc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H21N5O3/c1-10(2)12-17-14(18-23-12)19-6-4-15(5-7-19,13(21)22)20-9-11(3)8-16-20/h8-10H,4-7H2,1-3H3,(H,21,22)
• InChIKey: IBPIVTIBFLCXNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6871862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4406729
• LogD (pH = 7.4): -1.052665
• Log P: 2.148524
• 摩尔折射率: 96.2808 cm^3
• 极化性: 31.129902 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: 0.81
• LOG S: -1.83
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4