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

• ChemBase编号: 827827
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)Cc1ccccc1)C2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C24H28N4O3S/c1-4-31-24(30)22-18-14-27(11-10-20(18)28(26-22)13-16(2)3)23(29)19-15-32-21(25-19)12-17-8-6-5-7-9-17/h5-9,15-16H,4,10-14H2,1-3H3
• InChIKey: VVOPDEBRETXOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-benzyl-1,3-thiazole-4-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-benzyl-1,3-thiazole-4-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-1-isobutyl-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): 3.9472444
• LogD (pH = 7.4): 3.9472456
• Log P: 3.9472456
• 摩尔折射率: 135.8884 cm^3
• 极化性: 47.088226 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: 4.34
• LOG S: -6.19
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5