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

• ChemBase编号: 696450
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C18H19N5O3/c1-3-26-18(25)16-12-10-23(9-7-14(12)21(2)20-16)17(24)13-11-22-8-5-4-6-15(22)19-13/h4-6,8,11H,3,7,9-10H2,1-2H3
• InChIKey: ZKYJAKVXSVPYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-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): 0.8685691
• LogD (pH = 7.4): 0.87299204
• Log P: 0.8730488
• 摩尔折射率: 107.6516 cm^3
• 极化性: 35.417645 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -4.42
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2