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

• ChemBase编号: 530957
• 分子式: C12H14N6OS
• 平均质量: 290.34416
• 单一同位素质量: 290.0949801
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nc(nn1CCNC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C12H14N6OS/c1-8-14-9(2)18(16-8)4-3-13-11(19)10-7-17-5-6-20-12(17)15-10/h5-7H,3-4H2,1-2H3,(H,13,19)
• InChIKey: NPQKLJKSCZAVHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.237908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49458748
• LogD (pH = 7.4): 0.49553823
• Log P: 0.49555042
• 摩尔折射率: 98.3471 cm^3
• 极化性: 27.65625 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.07
• LOG S: -2.23
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4