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

• ChemBase编号: 602531
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n12c(C(=O)NC(c3ncnn3C)CC)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C19H20N6OS/c1-4-14(17-20-11-21-24(17)3)22-18(26)16-10-27-19-23-15(9-25(16)19)13-8-6-5-7-12(13)2/h5-11,14H,4H2,1-3H3,(H,22,26)
• InChIKey: HCQVCGNFOASFBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.963458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9626942
• LogD (pH = 7.4): 2.9643114
• Log P: 2.9643319
• 摩尔折射率: 128.2054 cm^3
• 极化性: 40.33528 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.87
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5