N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 543309
• 分子式: C17H13F3N6O2S
• 平均质量: 422.3843296
• 单一同位素质量: 422.07727935
• SMILES: n12c(C(=O)NC(c3[nH]c(=O)[nH]n3)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N6O2S/c1-8(13-23-15(28)25-24-13)21-14(27)12-7-29-16-22-11(6-26(12)16)9-2-4-10(5-3-9)17(18,19)20/h2-8H,1H3,(H,21,27)(H2,23,24,25,28)
• InChIKey: NKYPDBWGQPAWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382432
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4067328
• LogD (pH = 7.4): 2.3690758
• Log P: 2.4087272
• 摩尔折射率: 109.2033 cm^3
• 极化性: 36.737125 Å^3
• 极化表面积: 99.89 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: 3
• Log P: 2.44
• LOG S: -4.36
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4