3-(2-hydroxyphenyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 665263
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1cc(n[nH]1)c1c(O)cccc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H15N5O2S/c1-10(14-9-22-6-7-25-17(22)19-14)18-16(24)13-8-12(20-21-13)11-4-2-3-5-15(11)23/h2-10,23H,1H3,(H,18,24)(H,20,21)
• InChIKey: OGRQHPWTXZRCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.187154
• LogD (pH = 7.4): 2.179541
• Log P: 2.1959717
• 摩尔折射率: 106.3818 cm^3
• 极化性: 36.4623 Å^3
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.8
• LOG S: -2.73
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 4