[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 724275
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1(nc(cc1C)C)CC(NCc1nc(no1)c1cnccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H20N6O/c1-11-7-13(3)22(20-11)10-12(2)18-9-15-19-16(21-23-15)14-5-4-6-17-8-14/h4-8,12,18H,9-10H2,1-3H3
• InChIKey: OAJOKFMWXAGFDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0572257
• LogD (pH = 7.4): 1.3826878
• Log P: 1.5108216
• 摩尔折射率: 109.6557 cm^3
• 极化性: 33.562042 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.1
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6