1-(2-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)azepan-2-one

• ChemBase编号: 500417
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: n1(c(ncn1)CCN1C(=O)CCCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CCCCCN1CCc1ncnn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)13-5-7-14(8-6-13)24-15(21-12-22-24)9-11-23-10-3-1-2-4-16(23)25/h5-8,12H,1-4,9-11H2
• InChIKey: PJPSZNBPYSHQNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8449652
• LogD (pH = 7.4): 2.8450034
• Log P: 2.8450038
• 摩尔折射率: 88.5051 cm^3
• 极化性: 32.805405 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5