3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 756684
• 分子式: C10H13F3N6O
• 平均质量: 290.2450296
• 单一同位素质量: 290.11029373
• SMILES: n1(c(nc(n1)CCOC)Cn1cnnc1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)Cn1cnnc1)CC(F)(F)F
• InChI: InChI=1S/C10H13F3N6O/c1-20-3-2-8-16-9(4-18-6-14-15-7-18)19(17-8)5-10(11,12)13/h6-7H,2-5H2,1H3
• InChIKey: VVHILAFRAGLECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.076304615
• LogD (pH = 7.4): -0.07594654
• Log P: -0.07594197
• 摩尔折射率: 77.3701 cm^3
• 极化性: 22.94249 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.64
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7