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

• ChemBase编号: 418823
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c2occc2)ccc1)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)c1ccco1)CCc1scnc1C
• InChI: InChI=1S/C26H26N4O4S/c1-3-33-26(32)24-20-15-29(25(31)19-7-4-6-18(14-19)22-8-5-13-34-22)11-9-21(20)30(28-24)12-10-23-17(2)27-16-35-23/h4-8,13-14,16H,3,9-12,15H2,1-2H3
• InChIKey: GCTKFZCBZKIQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(furan-2-yl)benzoyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(furan-2-yl)benzoyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(2-furyl)benzoyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 3.3427675
• LogD (pH = 7.4): 3.3440866
• Log P: 3.3441036
• 摩尔折射率: 144.7343 cm^3
• 极化性: 51.113216 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.25
• LOG S: -6.91
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6