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

• ChemBase编号: 466484
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)C)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(o1)C)CCN(C)C
• InChI: InChI=1S/C19H28N4O3/c1-5-25-19(24)18-16-13-22(12-15-7-6-14(2)26-15)9-8-17(16)23(20-18)11-10-21(3)4/h6-7H,5,8-13H2,1-4H3
• InChIKey: GZLZPUIVMDXBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(5-methyl-2-furyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0979302
• LogD (pH = 7.4): 0.34077805
• Log P: 1.6227517
• 摩尔折射率: 113.3758 cm^3
• 极化性: 38.540707 Å^3
• 极化表面积: 63.74 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: 2.74
• LOG S: -2.32
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5