N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 761692
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C14H18N6OS/c1-9(2)6-10(12-15-8-16-19(12)3)17-13(21)11-7-20-4-5-22-14(20)18-11/h4-5,7-10H,6H2,1-3H3,(H,17,21)
• InChIKey: VZJILTPOWAACJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.615259
• Log P: 1.6152718
• 摩尔折射率: 107.3001 cm^3
• 极化性: 31.380978 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.912664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6151984

Provided by Chembridge

• Log P: 2.41
• LOG S: -3.58
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1