1-(2-hydroxyethyl)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 697264
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)ccs3)C2)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1cn2c(n1)scc2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C23H24N6O3S/c1-15(16-5-3-2-4-6-16)24-21(31)20-17-13-27(8-7-19(17)29(26-20)9-11-30)22(32)18-14-28-10-12-33-23(28)25-18/h2-6,10,12,14-15,30H,7-9,11,13H2,1H3,(H,24,31)
• InChIKey: PFRMCWKRXDSMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.056982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2716953
• LogD (pH = 7.4): 1.2717272
• Log P: 1.2717277
• 摩尔折射率: 147.7525 cm^3
• 极化性: 46.424976 Å^3
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.23
• LOG S: -6.12
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 6