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

• ChemBase编号: 361698
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)N1CCCCCCC1
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)15-8-6-7-14(11-15)12-25-13-16(22-23-25)17(26)24-9-4-2-1-3-5-10-24/h6-8,11,13H,1-5,9-10,12H2
• InChIKey: JCEUXNHFZWOIQY-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)azocane
• IUPAC传统名: 1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)azocane
• 别名: 1-({1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)azocane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.045898
• LogD (pH = 7.4): 4.045898
• Log P: 4.045898
• 摩尔折射率: 103.7485 cm^3
• 极化性: 33.73916 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: 3.35
• LOG S: -4.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3