ethyl 1-ethyl-5-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 356496
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nc2n(c1)cccc2)CC
• InChI: InChI=1S/C19H21N5O3/c1-3-24-15-8-10-23(11-13(15)17(21-24)19(26)27-4-2)18(25)14-12-22-9-6-5-7-16(22)20-14/h5-7,9,12H,3-4,8,10-11H2,1-2H3
• InChIKey: SMWRZOGEWXTVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-{imidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-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): 1.2253771
• LogD (pH = 7.4): 1.2298
• Log P: 1.2298567
• 摩尔折射率: 112.4002 cm^3
• 极化性: 37.24959 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.79
• LOG S: -4.76
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2