4-({5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 718465
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1(nc(c(c1C)CC)C)Cc1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CCc1c(C)nn(c1C)Cc1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O/c1-5-15-12(2)19-22(13(15)3)11-17-18-16(20-23-17)10-14-6-8-21(4)9-7-14/h14H,5-11H2,1-4H3
• InChIKey: BJBXAZRZQHKGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74168944
• LogD (pH = 7.4): 0.9679867
• Log P: 2.4335828
• 摩尔折射率: 103.8263 cm^3
• 极化性: 34.34546 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.76
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5