1-(4-methoxyphenyl)-5-(2-methyloxolan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 715676
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1ccc(cc1)OC)C1(OCCC1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1(C)CCCO1)Cn1cncn1
• InChI: InChI=1S/C17H20N6O2/c1-17(8-3-9-25-17)16-20-15(10-22-12-18-11-19-22)21-23(16)13-4-6-14(24-2)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3
• InChIKey: ITJGLDNSRJIAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-(2-methyloxolan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methoxyphenyl)-5-(2-methyloxolan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(4-methoxyphenyl)-5-(2-methyltetrahydrofuran-2-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): 1.7086611
• LogD (pH = 7.4): 1.7088723
• Log P: 1.7088751
• 摩尔折射率: 105.1515 cm^3
• 极化性: 35.502483 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: 1.03
• LOG S: -2.56
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5