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

• ChemBase编号: 418238
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)C)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cnn(c1)C)CCN(C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-26-18(25)17-15-13-23(12-14-10-19-22(4)11-14)7-6-16(15)24(20-17)9-8-21(2)3/h10-11H,5-9,12-13H2,1-4H3
• InChIKey: FLTSOIXFLMBYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(1-methyl-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): -2.6915622
• LogD (pH = 7.4): -0.47890258
• Log P: 0.79080373
• 摩尔折射率: 124.7386 cm^3
• 极化性: 38.481045 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: 1.18
• LOG S: -1.66
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5