ethyl 5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 508643
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(nn(c1CCN(C(=O)C1Oc3c(OC1)cccc3)C2)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1COc2c(O1)cccc2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H29N3O6/c1-3-34-27(32)25-20-16-29(26(31)24-17-35-22-6-4-5-7-23(22)36-24)14-13-21(20)30(28-25)15-12-18-8-10-19(33-2)11-9-18/h4-11,24H,3,12-17H2,1-2H3
• InChIKey: VCKJYUYXKKLGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 12.650103
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.101847
• LogD (pH = 7.4): 3.1018445
• Log P: 3.1018472
• 摩尔折射率: 143.5071 cm^3
• 极化性: 50.831287 Å^3
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.42
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 5