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

• ChemBase编号: 392344
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(ncs1)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3S/c1-3-30-23(29)22-18-14-26(21(28)10-9-20-16(2)24-15-31-20)12-11-19(18)27(25-22)13-17-7-5-4-6-8-17/h4-8,15H,3,9-14H2,1-2H3
• InChIKey: MVYXXDFTBNQQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 2.7723708
• LogD (pH = 7.4): 2.7727
• Log P: 2.7727044
• 摩尔折射率: 131.1482 cm^3
• 极化性: 45.44696 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -5.58
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6