4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,3-triazole

• ChemBase编号: 647513
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nnc(c1)c1cc2c(OCCO2)cc1)C(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)n1nnc(c1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)8-15(18-19-11-20-23(18)3)24-10-14(21-22-24)13-4-5-16-17(9-13)26-7-6-25-16/h4-5,9-12,15H,6-8H2,1-3H3
• InChIKey: WHWFNDBIADTMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,2,3-triazole
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9281752
• LogD (pH = 7.4): 2.928291
• Log P: 2.9282925
• 摩尔折射率: 119.2246 cm^3
• 极化性: 37.929287 Å^3
• 极化表面积: 79.88 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5