ethyl 1-[(4-methoxyphenyl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 825147
• 分子式: C24H25N3O6S
• 平均质量: 483.5368
• 单一同位素质量: 483.14640654
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(cs1)OCCO3)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1scc2c1OCCO2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H25N3O6S/c1-3-31-24(29)20-17-13-26(23(28)22-21-19(14-34-22)32-10-11-33-21)9-8-18(17)27(25-20)12-15-4-6-16(30-2)7-5-15/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: QHRZOSCTQGIKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6937106
• LogD (pH = 7.4): 2.6937106
• Log P: 2.6937106
• 摩尔折射率: 137.0683 cm^3
• 极化性: 47.581623 Å^3
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.32
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 4