4-(2-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,3-thiazol-2-amine

• ChemBase编号: 419736
• 分子式: C14H12F3N5S
• 平均质量: 339.3387896
• 单一同位素质量: 339.07655107
• SMILES: n1(c(ncn1)CCc1nc(sc1)N)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1scc(n1)CCc1ncnn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5S/c15-14(16,17)9-2-1-3-11(6-9)22-12(19-8-20-22)5-4-10-7-23-13(18)21-10/h1-3,6-8H,4-5H2,(H2,18,21)
• InChIKey: ATBSNFHQXCMIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,3-thiazol-2-amine
• IUPAC传统名: 4-(2-{2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}ethyl)-1,3-thiazol-2-amine
• 别名: 4-(2-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.945387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9530194
• LogD (pH = 7.4): 3.0391753
• Log P: 3.040399
• 摩尔折射率: 82.2894 cm^3
• 极化性: 29.718174 Å^3
• 极化表面积: 69.62 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.82
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 5