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

• ChemBase编号: 368874
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sccc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cccs1)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O3S/c1-2-28-21(27)20-17-14-24(19(26)12-16-4-3-11-29-16)10-7-18(17)25(23-20)13-15-5-8-22-9-6-15/h3-6,8-9,11H,2,7,10,12-14H2,1H3
• InChIKey: AFKZEWCYRLLHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridin-4-ylmethyl)-5-[2-(thiophen-2-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-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-pyridinylmethyl)-5-(2-thienylacetyl)-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): 1.9304907
• LogD (pH = 7.4): 2.097975
• Log P: 2.1007423
• 摩尔折射率: 121.5422 cm^3
• 极化性: 41.835773 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.72
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5