2-(4-{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 767599
• 分子式: C14H14F3N7
• 平均质量: 337.3030696
• 单一同位素质量: 337.12627814
• SMILES: c1(c2nnn(c2)CCN)n(nc(n1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCCn1nnc(c1)c1nc(nn1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H14F3N7/c1-9-19-13(12-8-23(7-6-18)22-20-12)24(21-9)11-4-2-10(3-5-11)14(15,16)17/h2-5,8H,6-7,18H2,1H3
• InChIKey: MABFQOCDCZQXDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96972036
• LogD (pH = 7.4): 0.0010036131
• Log P: 2.1938906
• 摩尔折射率: 104.1317 cm^3
• 极化性: 30.720947 Å^3
• 极化表面积: 87.44 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.86
• 极化表面积: 87.44 Å^2
• 可自由旋转的化学键: 4