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

• ChemBase编号: 464492
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O3S/c1-3-28-20(27)18-15-11-24(19(26)16-12-29-13(2)22-16)9-6-17(15)25(23-18)10-14-4-7-21-8-5-14/h4-5,7-8,12H,3,6,9-11H2,1-2H3
• InChIKey: DFBCAZBGASXNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2051489
• LogD (pH = 7.4): 1.3726362
• Log P: 1.3754034
• 摩尔折射率: 119.878 cm^3
• 极化性: 40.719837 Å^3
• 极化表面积: 90.21 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: 1.58
• LOG S: -4.33
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4