1-ethyl-3-(oxan-4-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 366368
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(n(nc1C1CCOCC1)CC)c1ccc(n2cnnc2)cc1
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1)n1cnnc1)C1CCOCC1
• InChI: InChI=1S/C17H20N6O/c1-2-23-17(20-16(21-23)13-7-9-24-10-8-13)14-3-5-15(6-4-14)22-11-18-19-12-22/h3-6,11-13H,2,7-10H2,1H3
• InChIKey: QMYCUFRORUDZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(oxan-4-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(oxan-4-yl)-5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole
• 别名: 1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4801615
• LogD (pH = 7.4): 1.4803625
• Log P: 1.4803652
• 摩尔折射率: 125.5254 cm^3
• 极化性: 35.4144 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.96
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4