4-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl)-2-methylpyridine

• ChemBase编号: 542200
• 分子式: C17H18N6S
• 平均质量: 338.43002
• 单一同位素质量: 338.13136561
• SMILES: c1(n(nc(n1)C(C)C)c1cc(ncc1)C)Cc1nc2n(c1)ccs2
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1Cc1cn2c(n1)scc2)C(C)C
• InChI: InChI=1S/C17H18N6S/c1-11(2)16-20-15(9-13-10-22-6-7-24-17(22)19-13)23(21-16)14-4-5-18-12(3)8-14/h4-8,10-11H,9H2,1-3H3
• InChIKey: ZMIIIHJLXPAJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl)-2-methylpyridine
• IUPAC传统名: 4-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-isopropyl-1,2,4-triazol-1-yl)-2-methylpyridine
• 别名: 6-{[3-isopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7902348
• LogD (pH = 7.4): 2.5779834
• Log P: 3.297849
• 摩尔折射率: 106.0992 cm^3
• 极化性: 35.832554 Å^3
• 极化表面积: 60.9 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: 0
• Log P: 3.52
• LOG S: -4.67
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4