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

• ChemBase编号: 467118
• 分子式: C23H21N5O3S2
• 平均质量: 479.57454
• 单一同位素质量: 479.10858156
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)c1sccc1)C2)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C23H21N5O3S2/c1-2-31-23(30)20-16-13-27(22(29)17-14-33-21(25-17)19-4-3-11-32-19)10-7-18(16)28(26-20)12-15-5-8-24-9-6-15/h3-6,8-9,11,14H,2,7,10,12-13H2,1H3
• InChIKey: SHRRVKSFOKADDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridin-4-ylmethyl)-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(pyridin-4-ylmethyl)-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-pyridinylmethyl)-5-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-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): 2.8840053
• LogD (pH = 7.4): 3.0514898
• Log P: 3.054257
• 摩尔折射率: 147.4288 cm^3
• 极化性: 47.893963 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.37
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5