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

• ChemBase编号: 375900
• 分子式: C17H18N6S
• 平均质量: 338.43002
• 单一同位素质量: 338.13136561
• SMILES: n1(c(nc(n1)CC(C)C)Cc1nc2n(c1)ccs2)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1cn2c(n1)scc2)c1ccccn1)C
• InChI: InChI=1S/C17H18N6S/c1-12(2)9-14-20-16(23(21-14)15-5-3-4-6-18-15)10-13-11-22-7-8-24-17(22)19-13/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: WOSVCEJGJHPIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-methylpropyl)-1,2,4-triazol-1-yl)pyridine
• 别名: 6-[(3-isobutyl-1-pyridin-2-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): 3.8973396
• LogD (pH = 7.4): 3.9147775
• Log P: 3.9150045
• 摩尔折射率: 106.3963 cm^3
• 极化性: 35.25367 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.36
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5