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

• ChemBase编号: 82345
• 分子式: C13H20N3O3PS
• 平均质量: 329.354961
• 单一同位素质量: 329.09629915
• SMILES: n1(c2c(c(cc(n2)OP(=S)(OCC)OCC)C)c(n1)C)C
• Canonical SMILES: CCOP(=S)(Oc1cc(C)c2c(n1)n(C)nc2C)OCC
• InChI: InChI=1S/C13H20N3O3PS/c1-6-17-20(21,18-7-2)19-11-8-9(3)12-10(4)15-16(5)13(12)14-11/h8H,6-7H2,1-5H3
• InChIKey: OBZDSDZDUHLODP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00122936
• PubChem SID: 162069464
• PubChem CID: 600970

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2107565
• LogD (pH = 7.4): 3.210996
• Log P: 3.210999
• 摩尔折射率: 98.3375 cm^3
• 极化性: 34.49551 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true