1,4-dimethyl-3-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 82353
• 分子式: C16H20N3O3PS2
• 平均质量: 397.452061
• 单一同位素质量: 397.06837015
• SMILES: n1c(c2c(nc(cc2C)OP(=S)(OCC)OCC)n1C)c1cccs1
• Canonical SMILES: CCOP(=S)(Oc1cc(C)c2c(n1)n(C)nc2c1cccs1)OCC
• InChI: InChI=1S/C16H20N3O3PS2/c1-5-20-23(24,21-6-2)22-13-10-11(3)14-15(12-8-7-9-25-12)18-19(4)16(14)17-13/h7-10H,5-6H2,1-4H3
• InChIKey: WZTPYRKCBHRYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-3-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 1,4-dimethyl-3-(thiophen-2-yl)pyrazolo[3,4-b]pyridin-6-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: O-[1,4-dimethyl-3-(2-thienyl)-1H-pyrazolo[3,4-b]pyridin-6-yl] O,O-diethyl phosphothioate

登记号

• MDL号: MFCD00105300
• PubChem SID: 162069472
• PubChem CID: 618741

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8897333
• LogD (pH = 7.4): 4.889851
• Log P: 4.8898525
• 摩尔折射率: 115.4001 cm^3
• 极化性: 42.33941 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true