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

• ChemBase编号: 865122
• 分子式: C21H22N4O4S
• 平均质量: 426.48878
• 单一同位素质量: 426.1361762
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cncs1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H22N4O4S/c1-3-29-21(27)19-16-12-24(20(26)18-10-22-13-30-18)9-8-17(16)25(23-19)11-14-4-6-15(28-2)7-5-14/h4-7,10,13H,3,8-9,11-12H2,1-2H3
• InChIKey: LERILCBWKMGXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-(1,3-thiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-(1,3-thiazol-5-ylcarbonyl)-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): 2.0589242
• LogD (pH = 7.4): 2.0589287
• Log P: 2.058929
• 摩尔折射率: 124.2135 cm^3
• 极化性: 42.37807 Å^3
• 极化表面积: 86.55 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: 2.5
• LOG S: -4.48
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4