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

• ChemBase编号: 371657
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12c(nn(c1CCN(C(=O)c1c(occ1)C)C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccoc1C)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-3-28-22(27)20-18-14-24(21(26)17-10-12-29-15(17)2)11-9-19(18)25(23-20)13-16-7-5-4-6-8-16/h4-8,10,12H,3,9,11,13-14H2,1-2H3
• InChIKey: LVMOEVKTEUMDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(2-methylfuran-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(2-methylfuran-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(2-methyl-3-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): 2.7651746
• LogD (pH = 7.4): 2.7651749
• Log P: 2.7651749
• 摩尔折射率: 120.4209 cm^3
• 极化性: 40.648796 Å^3
• 极化表面积: 77.57 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.17
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4