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

• ChemBase编号: 393307
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c12c(nn(c1CCN(C(=O)c1cocc1)C2)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cocc1)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O4/c1-2-28-20(26)18-16-12-23(19(25)15-6-10-27-13-15)9-5-17(16)24(22-18)11-14-3-7-21-8-4-14/h3-4,6-8,10,13H,2,5,9,11-12H2,1H3
• InChIKey: KPPVTDFHHZHOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(furan-3-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(furan-3-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3-furoyl)-1-(4-pyridinylmethyl)-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): 1.1776896
• LogD (pH = 7.4): 1.345174
• Log P: 1.347941
• 摩尔折射率: 113.1143 cm^3
• 极化性: 38.018967 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.6
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4