N-ethyl-4-methyl-5-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-amine

• ChemBase编号: 707723
• 分子式: C15H20F3N5OS
• 平均质量: 375.4124096
• 单一同位素质量: 375.13406595
• SMILES: c1(c2c(nc(s2)NCC)C)nc(nn1CC(F)(F)F)C1CCOCC1
• Canonical SMILES: CCNc1nc(c(s1)c1nc(nn1CC(F)(F)F)C1CCOCC1)C
• InChI: InChI=1S/C15H20F3N5OS/c1-3-19-14-20-9(2)11(25-14)13-21-12(10-4-6-24-7-5-10)22-23(13)8-15(16,17)18/h10H,3-8H2,1-2H3,(H,19,20)
• InChIKey: JOVKJOWGGSYXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.745045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7686188
• LogD (pH = 7.4): 2.7692022
• Log P: 2.7692096
• 摩尔折射率: 112.062 cm^3
• 极化性: 33.01852 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.2
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6