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

• ChemBase编号: 581649
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OC)CCN(C)C
• InChI: InChI=1S/C21H30N4O3/c1-5-28-21(26)20-18-15-24(14-16-7-6-8-17(13-16)27-4)10-9-19(18)25(22-20)12-11-23(2)3/h6-8,13H,5,9-12,14-15H2,1-4H3
• InChIKey: KUWSOWSYDLCKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-(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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5844604
• LogD (pH = 7.4): 0.91838455
• Log P: 2.2052724
• 摩尔折射率: 122.2984 cm^3
• 极化性: 42.41521 Å^3
• 极化表面积: 59.83 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: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.08
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5