6-(4-ethylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 692052
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n12c(C(=O)NC(c3nnn[nH]3)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C17H17N7OS/c1-3-11-4-6-12(7-5-11)13-8-24-14(9-26-17(24)19-13)16(25)18-10(2)15-20-22-23-21-15/h4-10H,3H2,1-2H3,(H,18,25)(H,20,21,22,23)
• InChIKey: UDBWTLDPHJVHKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0542626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1607974
• LogD (pH = 7.4): 0.7966804
• Log P: 2.1015253
• 摩尔折射率: 112.4655 cm^3
• 极化性: 37.72965 Å^3
• 极化表面积: 100.86 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: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.52
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 5