4-[5-(2,5-dimethylfuran-3-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 397426
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2c(oc(c2)C)C)nc(nn1c1ccncc1)C1CCOCC1
• Canonical SMILES: Cc1oc(c(c1)c1nc(nn1c1ccncc1)C1CCOCC1)C
• InChI: InChI=1S/C18H20N4O2/c1-12-11-16(13(2)24-12)18-20-17(14-5-9-23-10-6-14)21-22(18)15-3-7-19-8-4-15/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3
• InChIKey: YTVFEYNJEDHBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,5-dimethylfuran-3-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 4-[5-(2,5-dimethylfuran-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]pyridine
• 别名: 4-[5-(2,5-dimethyl-3-furyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4994798
• LogD (pH = 7.4): 2.2362318
• Log P: 2.4515781
• 摩尔折射率: 102.7264 cm^3
• 极化性: 35.383144 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.93
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3