ethyl 1-(2-methylpropyl)-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: 521573
• 分子式: C21H24N4O3S2
• 平均质量: 444.57026
• 单一同位素质量: 444.12898265
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)c1sccc1)C2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)c1cccs1)CC(C)C
• InChI: InChI=1S/C21H24N4O3S2/c1-4-28-21(27)18-14-11-24(8-7-16(14)25(23-18)10-13(2)3)20(26)15-12-30-19(22-15)17-6-5-9-29-17/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3
• InChIKey: SEDUWDPRJNTXDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylpropyl)-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-(2-methylpropyl)-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7917593
• LogD (pH = 7.4): 3.7917595
• Log P: 3.7917595
• 摩尔折射率: 138.7173 cm^3
• 极化性: 44.72493 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: 4.26
• LOG S: -5.69
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4