2-(4-{1-[(3-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenoxy)pyrimidine

• ChemBase编号: 729478
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1nc(cn1Cc1ncccc1C)c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: Cc1cccnc1Cn1nnc(c1)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C19H16N6O/c1-14-4-2-9-20-17(14)12-25-13-18(23-24-25)15-5-7-16(8-6-15)26-19-21-10-3-11-22-19/h2-11,13H,12H2,1H3
• InChIKey: SWPRHRJKSXBJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(3-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenoxy)pyrimidine
• IUPAC传统名: 2-(4-{1-[(3-methylpyridin-2-yl)methyl]-1,2,3-triazol-4-yl}phenoxy)pyrimidine
• 别名: 2-(4-{1-[(3-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenoxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.274805
• LogD (pH = 7.4): 3.4085338
• Log P: 3.4105625
• 摩尔折射率: 107.9084 cm^3
• 极化性: 37.979725 Å^3
• 极化表面积: 78.61 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: 1.82
• LOG S: -1.97
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 5