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

• ChemBase编号: 750800
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)C(n1ncnc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)C(n1cncn1)C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)8-17-21-18(13(3)23-11-19-10-20-23)24(22-17)14-4-5-15-16(9-14)26-7-6-25-15/h4-5,9-13H,6-8H2,1-3H3
• InChIKey: HTGPIADRAADYDB-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-[1-(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-[1-(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-[1-(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): 2.6515083
• LogD (pH = 7.4): 2.6517408
• Log P: 2.6517437
• 摩尔折射率: 109.4631 cm^3
• 极化性: 37.250774 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: 3.07
• LOG S: -4.41
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5