N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 715424
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(onc1CC(C)C)c1cnc(N(Cc2cn(nc2)C)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)c1onc(n1)CC(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24N6O/c1-5-24(12-14-9-20-23(4)11-14)17-7-6-15(10-19-17)18-21-16(22-25-18)8-13(2)3/h6-7,9-11,13H,5,8,12H2,1-4H3
• InChIKey: KGQSBWARTWNZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-ethyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
• 别名: N-ethyl-5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6705656
• LogD (pH = 7.4): 3.7464209
• Log P: 3.7474833
• 摩尔折射率: 121.0264 cm^3
• 极化性: 36.92987 Å^3
• 极化表面积: 72.87 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: 3.09
• LOG S: -4.85
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5