2-methoxy-5-{1-[1-(4-methylpyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 721759
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(nnc(c1)c1cnc(cc1)OC)C(c1nccc(c1)C)CC
• Canonical SMILES: CCC(n1nnc(c1)c1ccc(nc1)OC)c1nccc(c1)C
• InChI: InChI=1S/C17H19N5O/c1-4-16(14-9-12(2)7-8-18-14)22-11-15(20-21-22)13-5-6-17(23-3)19-10-13/h5-11,16H,4H2,1-3H3
• InChIKey: SQHUPPUJFQVFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[1-(4-methylpyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-methoxy-5-{1-[1-(4-methylpyridin-2-yl)propyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-{1-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]propyl}-4-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3039672
• LogD (pH = 7.4): 3.4629056
• Log P: 3.4654002
• 摩尔折射率: 98.695 cm^3
• 极化性: 34.74355 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.04
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5