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

• ChemBase编号: 615298
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(nc(n1)CC(C)C)CCn1ncnc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1cncn1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N6O2/c1-13(2)9-17-21-18(5-6-23-12-19-11-20-23)24(22-17)14-3-4-15-16(10-14)26-8-7-25-15/h3-4,10-13H,5-9H2,1-2H3
• InChIKey: WTIIKCXLFXYZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3176148
• LogD (pH = 7.4): 2.318023
• Log P: 2.3180282
• 摩尔折射率: 109.6686 cm^3
• 极化性: 37.175064 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 6