1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 489416
• 分子式: C17H26ClN5O2
• 平均质量: 367.87364
• 单一同位素质量: 367.17750278
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C17H26ClN5O2/c1-4-14-13(16(18)22(2)20-14)11-23-8-5-6-12(10-23)17-19-15(21-25-17)7-9-24-3/h12H,4-11H2,1-3H3
• InChIKey: STEITHGJKZZDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.028173398
• LogD (pH = 7.4): 1.7245402
• Log P: 2.1694298
• 摩尔折射率: 110.0046 cm^3
• 极化性: 37.08106 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.36
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7