6-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-benzothiazole

• ChemBase编号: 742866
• 分子式: C14H13F3N4OS
• 平均质量: 342.3394296
• 单一同位素质量: 342.07621672
• SMILES: n1(c(nc(n1)CCOC)c1cc2scnc2cc1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)scn2)CC(F)(F)F
• InChI: InChI=1S/C14H13F3N4OS/c1-22-5-4-12-19-13(21(20-12)7-14(15,16)17)9-2-3-10-11(6-9)23-8-18-10/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: LUTKRJDUWMGZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-benzothiazole
• IUPAC传统名: 6-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-benzothiazole
• 别名: 6-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2080073
• LogD (pH = 7.4): 3.2081437
• Log P: 3.2081454
• 摩尔折射率: 101.5351 cm^3
• 极化性: 30.839464 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 2.94
• LOG S: -4.21
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6