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

• ChemBase编号: 343004
• 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)Cc1ncsc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cscn1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O3S/c1-2-28-21(27)20-17-12-24(19(26)10-16-13-29-14-22-16)9-8-18(17)25(23-20)11-15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3
• InChIKey: QRPNUIDZVLCJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-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-benzyl-5-[2-(1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.449977
• LogD (pH = 7.4): 2.4501739
• Log P: 2.4501765
• 摩尔折射率: 121.6456 cm^3
• 极化性: 41.857563 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: 3.5
• LOG S: -4.79
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5