5-{1-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 478740
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: n1(nnc(c1)c1cncnc1)C(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(ccc1C)C(n1nnc(c1)c1cncnc1)c1cccnc1
• InChI: InChI=1S/C20H18N6/c1-14-5-6-16(8-15(14)2)20(17-4-3-7-21-9-17)26-12-19(24-25-26)18-10-22-13-23-11-18/h3-13,20H,1-2H3
• InChIKey: WOTZKLVNKAXVLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3519475
• LogD (pH = 7.4): 3.4462938
• Log P: 3.447679
• 摩尔折射率: 111.5678 cm^3
• 极化性: 39.024708 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.06
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4