4-(3,4-difluorophenyl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,3-triazole

• ChemBase编号: 546421
• 分子式: C16H18F2N6
• 平均质量: 332.3511264
• 单一同位素质量: 332.15610105
• SMILES: n1(nnc(c1)c1cc(c(cc1)F)F)C(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)n1nnc(c1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H18F2N6/c1-10(2)6-15(16-19-9-20-23(16)3)24-8-14(21-22-24)11-4-5-12(17)13(18)7-11/h4-5,7-10,15H,6H2,1-3H3
• InChIKey: GUHJJFVGDSZJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorophenyl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(3,4-difluorophenyl)-1-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,2,3-triazole
• 别名: 4-(3,4-difluorophenyl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7004466
• LogD (pH = 7.4): 3.7005625
• Log P: 3.700564
• 摩尔折射率: 108.7 cm^3
• 极化性: 32.978382 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5