ethyl 1-ethyl-5-(furan-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 383159
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1occc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccco1)CC
• InChI: InChI=1S/C16H19N3O4/c1-3-19-12-7-8-18(15(20)13-6-5-9-23-13)10-11(12)14(17-19)16(21)22-4-2/h5-6,9H,3-4,7-8,10H2,1-2H3
• InChIKey: QOSKIQYQNLHROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(furan-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(furan-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(2-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1179492
• LogD (pH = 7.4): 1.1179494
• Log P: 1.1179494
• 摩尔折射率: 95.2847 cm^3
• 极化性: 31.195612 Å^3
• 极化表面积: 77.57 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.2
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2