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

• ChemBase编号: 349888
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nn(c1)C)C)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(nc1C)C)CCN(C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-27-19(26)18-16-13-24(12-15-11-23(5)20-14(15)2)8-7-17(16)25(21-18)10-9-22(3)4/h11H,6-10,12-13H2,1-5H3
• InChIKey: OXIAYQWSHXDSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(1,3-dimethylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): -2.7153378
• LogD (pH = 7.4): -0.35477147
• Log P: 0.9221739
• 摩尔折射率: 129.3301 cm^3
• 极化性: 40.239704 Å^3
• 极化表面积: 68.42 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: 1.4
• LOG S: -2.19
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5