1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 845791
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(nc(n1)Cn1ncnc1)C1CCCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1c1ccc2c(c1)OCCO2)Cn1cncn1
• InChI: InChI=1S/C19H22N6O2/c1-2-4-15(5-3-1)25-19(22-18(23-25)11-24-13-20-12-21-24)14-6-7-16-17(10-14)27-9-8-26-16/h6-7,10,12-13,15H,1-5,8-9,11H2
• InChIKey: QINMPUKLBSMTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-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): 2.6381416
• LogD (pH = 7.4): 2.6383703
• Log P: 2.6383731
• 摩尔折射率: 133.4095 cm^3
• 极化性: 38.364983 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 4