6-(4-ethylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 688596
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n12c(nc(c2)c2ccc(cc2)CC)scc1C(=O)NCCc1c[nH]nc1
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H19N5OS/c1-2-13-3-5-15(6-4-13)16-11-24-17(12-26-19(24)23-16)18(25)20-8-7-14-9-21-22-10-14/h3-6,9-12H,2,7-8H2,1H3,(H,20,25)(H,21,22)
• InChIKey: CPMHCEZWQKYOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.219795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.094168
• LogD (pH = 7.4): 3.0959296
• Log P: 3.0959523
• 摩尔折射率: 114.8264 cm^3
• 极化性: 39.449387 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -5.14
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6