ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 570017
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cc2c(OCO2)cc1)Cc1cc(OC)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1ccc2c(c1)OCO2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H29N3O6/c1-3-34-27(32)26-21-16-29(25(31)10-8-18-7-9-23-24(14-18)36-17-35-23)12-11-22(21)30(28-26)15-19-5-4-6-20(13-19)33-2/h4-7,9,13-14H,3,8,10-12,15-17H2,1-2H3
• InChIKey: XVNGZNBOCKOFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(3-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): 3.315664
• LogD (pH = 7.4): 3.3156643
• Log P: 3.3156643
• 摩尔折射率: 143.6403 cm^3
• 极化性: 50.901146 Å^3
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.12
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 6