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

• ChemBase编号: 436751
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccnc1)CCN(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-26-19(25)18-16-14-23(13-15-6-5-8-20-12-15)9-7-17(16)24(21-18)11-10-22(2)3/h5-6,8,12H,4,7,9-11,13-14H2,1-3H3
• InChIKey: DOLYQQYMDDDPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-(3-pyridinylmethyl)-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): -2.4222052
• LogD (pH = 7.4): -0.12809065
• Log P: 1.1452713
• 摩尔折射率: 113.6783 cm^3
• 极化性: 38.999653 Å^3
• 极化表面积: 63.49 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: 7
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.39
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5