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

• ChemBase编号: 783304
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCn1nccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: c1cnn(c1)CCc1nc(nn1c1ccc2c(c1)OCCO2)Cn1ncnc1
• InChI: InChI=1S/C18H18N8O2/c1-5-20-24(6-1)7-4-18-22-17(11-25-13-19-12-21-25)23-26(18)14-2-3-15-16(10-14)28-9-8-27-15/h1-3,5-6,10,12-13H,4,7-9,11H2
• InChIKey: AYKNZNVSZTXFPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.96743834
• LogD (pH = 7.4): 0.9678337
• Log P: 0.9678387
• 摩尔折射率: 124.2944 cm^3
• 极化性: 38.083515 Å^3
• 极化表面积: 97.7 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: 7
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.66
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 6