1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)azepane

• ChemBase编号: 336623
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)N1CCCCCC1
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)14-7-5-6-13(10-14)11-24-12-15(21-22-24)16(25)23-8-3-1-2-4-9-23/h5-7,10,12H,1-4,8-9,11H2
• InChIKey: MDEZEEZCVAYADW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.601329
• LogD (pH = 7.4): 3.601329
• Log P: 3.601329
• 摩尔折射率: 99.1475 cm^3
• 极化性: 31.92349 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3