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

• ChemBase编号: 846601
• 分子式: C16H16N6S
• 平均质量: 324.40344
• 单一同位素质量: 324.11571554
• SMILES: c1(c2n3c(nc(c3)C)sc2)n(nc(n1)C(C)C)c1ncccc1
• Canonical SMILES: Cc1cn2c(n1)scc2c1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C16H16N6S/c1-10(2)14-19-15(22(20-14)13-6-4-5-7-17-13)12-9-23-16-18-11(3)8-21(12)16/h4-10H,1-3H3
• InChIKey: NNJREUBDDZMRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(3-isopropyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}-1,2,4-triazol-1-yl)pyridine
• 别名: 3-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-6-methylimidazo[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): 3.4341686
• LogD (pH = 7.4): 3.449758
• Log P: 3.4499605
• 摩尔折射率: 112.6012 cm^3
• 极化性: 34.091724 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.92
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3