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

• ChemBase编号: 342063
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1nc2n(c1)ccs2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cn2c(n1)scc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H25N5O4S/c1-3-33-23(31)22-19-15-27(21(30)12-17-14-28-10-11-34-24(28)25-17)9-8-20(19)29(26-22)13-16-4-6-18(32-2)7-5-16/h4-7,10-11,14H,3,8-9,12-13,15H2,1-2H3
• InChIKey: WDXRRKWRFGZQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-(4-methoxybenzyl)-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): 2.4400918
• LogD (pH = 7.4): 2.4535432
• Log P: 2.4537172
• 摩尔折射率: 150.3548 cm^3
• 极化性: 48.269432 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.58
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5