2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

• ChemBase编号: 472079
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(nnn(c1)Cc1ccncc1)c1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)c1nnn(c1)Cc1ccncc1
• InChI: InChI=1S/C19H16N6O/c1-26-17-4-2-15(3-5-17)19-21-10-16(11-22-19)18-13-25(24-23-18)12-14-6-8-20-9-7-14/h2-11,13H,12H2,1H3
• InChIKey: QJUJSLAYFBBKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)-1,2,3-triazol-4-yl]pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4141157
• LogD (pH = 7.4): 2.574871
• Log P: 2.5774872
• 摩尔折射率: 119.0769 cm^3
• 极化性: 38.689568 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: 1.92
• LOG S: -2.05
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 5