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

• ChemBase编号: 339680
• 分子式: C18H15F3N6OS
• 平均质量: 420.4115096
• 单一同位素质量: 420.09801479
• SMILES: n12c(C(=O)NC(c3nc([nH]n3)C)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H15F3N6OS/c1-9(15-23-10(2)25-26-15)22-16(28)14-8-29-17-24-13(7-27(14)17)11-3-5-12(6-4-11)18(19,20)21/h3-9H,1-2H3,(H,22,28)(H,23,25,26)
• InChIKey: KTTFVGGUFBNTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-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-methyl-1H-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-methyl-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: 9.0270605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.282851
• LogD (pH = 7.4): 3.2749944
• Log P: 3.284861
• 摩尔折射率: 114.0223 cm^3
• 极化性: 37.88386 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 3.5
• LOG S: -5.25
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5