N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 674517
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(nc(cc1N(Cc1nc(on1)CC)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CCc1onc(n1)CN(c1cc(nc2n1nc(c2)C)c1ccccc1)C
• InChI: InChI=1S/C19H20N6O/c1-4-18-21-16(23-26-18)12-24(3)19-11-15(14-8-6-5-7-9-14)20-17-10-13(2)22-25(17)19/h5-11H,4,12H2,1-3H3
• InChIKey: TXMKASBNYOSRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.040228
• LogD (pH = 7.4): 4.0405416
• Log P: 4.0405455
• 摩尔折射率: 110.6182 cm^3
• 极化性: 38.218285 Å^3
• 极化表面积: 72.35 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: 2.99
• LOG S: -4.29
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5