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

• ChemBase编号: 522492
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)CCN(C)C
• InChI: InChI=1S/C22H28N6O2/c1-4-30-22(29)21-17-15-27(11-8-19(17)28(25-21)13-12-26(2)3)14-16-6-5-7-18-20(16)24-10-9-23-18/h5-7,9-10H,4,8,11-15H2,1-3H3
• InChIKey: BZAMTLDQXLPVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-(5-quinoxalinylmethyl)-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): -2.3563106
• LogD (pH = 7.4): 0.3760207
• Log P: 1.6887763
• 摩尔折射率: 127.2276 cm^3
• 极化性: 45.62386 Å^3
• 极化表面积: 76.38 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: 2.2
• LOG S: -2.26
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5