ethyl 4-(methoxymethyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 82346
• 分子式: C14H22N3O4PS
• 平均质量: 359.380941
• 单一同位素质量: 359.10686383
• SMILES: n1(c2c(c(cc(n2)OP(=S)(OCC)OCC)COC)c(n1)C)C
• Canonical SMILES: COCc1cc(nc2c1c(C)nn2C)OP(=S)(OCC)OCC
• InChI: InChI=1S/C14H22N3O4PS/c1-6-19-22(23,20-7-2)21-12-8-11(9-18-5)13-10(3)16-17(4)14(13)15-12/h8H,6-7,9H2,1-5H3
• InChIKey: JIJCJNVVURRWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(methoxymethyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: ethyl 4-(methoxymethyl)-1,3-dimethylpyrazolo[3,4-b]pyridin-6-yl ethoxy(sulfanylidene)phosphonite
• 别名: O,O-diethyl O-[4-(methoxymethyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl] phosphothioate

登记号

• MDL号: MFCD01570494
• PubChem SID: 162069465
• PubChem CID: 2778407

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.573233
• LogD (pH = 7.4): 2.5733528
• Log P: 2.5733542
• 摩尔折射率: 104.8634 cm^3
• 极化性: 37.11919 Å^3
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true