ethyl 5-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 681970
• 分子式: C24H28N4O3S2
• 平均质量: 484.63412
• 单一同位素质量: 484.16028278
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1nc(cs1)C)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1scc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C24H28N4O3S2/c1-3-31-23(30)22-19-14-27(21(29)16-33-24-25-17(2)15-32-24)13-11-20(19)28(26-22)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,15H,3,7,10-14,16H2,1-2H3
• InChIKey: SEYNPCXFDFCJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 18.708364
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7702541
• LogD (pH = 7.4): 3.770294
• Log P: 3.7702944
• 摩尔折射率: 143.1219 cm^3
• 极化性: 50.292114 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.18
• LOG S: -7.12
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8