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

• ChemBase编号: 492989
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1onc(n1)CC1CCN(CC1)C)C
• InChI: InChI=1S/C16H25N5O/c1-5-21-12(3)15(11(2)18-21)16-17-14(19-22-16)10-13-6-8-20(4)9-7-13/h13H,5-10H2,1-4H3
• InChIKey: PTBUOSWUGKEQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-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): -1.1497952
• LogD (pH = 7.4): 0.55882835
• Log P: 2.0224369
• 摩尔折射率: 110.0947 cm^3
• 极化性: 33.27533 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.67
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4