3-[1-methyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 549201
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1c(nn(c1CCOc1ccccc1)C)c1cnccc1
• Canonical SMILES: Cn1nc(nc1CCOc1ccccc1)c1cccnc1
• InChI: InChI=1S/C16H16N4O/c1-20-15(9-11-21-14-7-3-2-4-8-14)18-16(19-20)13-6-5-10-17-12-13/h2-8,10,12H,9,11H2,1H3
• InChIKey: FBFFSVXSAQHAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 3-[1-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 3-[1-methyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.674813
• LogD (pH = 7.4): 2.6815648
• Log P: 2.6816516
• 摩尔折射率: 102.4919 cm^3
• 极化性: 31.272264 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.53
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5