4-[3-(2-methoxyethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]azepane

• ChemBase编号: 828457
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: n1(c(nc(n1)CCOC)C1CCNCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCc1nc(n(n1)c1cccc(c1)C(F)(F)F)C1CCNCCC1
• InChI: InChI=1S/C18H23F3N4O/c1-26-11-8-16-23-17(13-4-3-9-22-10-7-13)25(24-16)15-6-2-5-14(12-15)18(19,20)21/h2,5-6,12-13,22H,3-4,7-11H2,1H3
• InChIKey: MLASRKZWKHVGFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03156217
• LogD (pH = 7.4): 0.5690888
• Log P: 3.3207383
• 摩尔折射率: 94.818 cm^3
• 极化性: 35.45049 Å^3
• 极化表面积: 51.97 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: 3.05
• LOG S: -3.48
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6