6-(4-ethylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 541518
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: n12c(nc(c2)c2ccc(cc2)CC)scc1C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H18N6O2S/c1-2-11-3-5-12(6-4-11)13-9-24-14(10-27-18(24)20-13)16(25)19-8-7-15-21-17(26)23-22-15/h3-6,9-10H,2,7-8H2,1H3,(H,19,25)(H2,21,22,23,26)
• InChIKey: PBTFPYYHBFHDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.554796
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1552317
• LogD (pH = 7.4): 2.1299875
• Log P: 2.1571174
• 摩尔折射率: 113.0773 cm^3
• 极化性: 39.10548 Å^3
• 极化表面积: 99.89 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: 4
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.94
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6