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

• ChemBase编号: 485098
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ncsc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cscn1)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O3S/c1-2-28-20(27)19-16-11-24(18(26)9-15-12-29-13-22-15)8-5-17(16)25(23-19)10-14-3-6-21-7-4-14/h3-4,6-7,12-13H,2,5,8-11H2,1H3
• InChIKey: NVXXOBGYJZPYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridin-4-ylmethyl)-5-[2-(1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(pyridin-4-ylmethyl)-5-[2-(1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-pyridinylmethyl)-5-(1,3-thiazol-4-ylacetyl)-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): 1.0620532
• LogD (pH = 7.4): 1.2297343
• Log P: 1.232504
• 摩尔折射率: 119.4887 cm^3
• 极化性: 40.99056 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: 2.0
• LOG S: -3.87
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5