2-(5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 578352
• 分子式: C14H15N3O4S
• 平均质量: 321.3516
• 单一同位素质量: 321.07832698
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C14H15N3O4S/c18-2-1-17-10-7-16(6-9(10)5-15-17)14(19)13-12-11(8-22-13)20-3-4-21-12/h5,8,18H,1-4,6-7H2
• InChIKey: XOQINPGYHPJXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1693393
• LogD (pH = 7.4): -0.16928892
• Log P: -0.16928828
• 摩尔折射率: 91.0175 cm^3
• 极化性: 29.873972 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.97
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3