2-{[4-(2,3-difluoro-4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,6-dimethylpyrimidine

• ChemBase编号: 420497
• 分子式: C16H15F2N5
• 平均质量: 315.3206064
• 单一同位素质量: 315.12955195
• SMILES: c1(nnn(c1)Cc1nc(cc(n1)C)C)c1c(c(c(cc1)C)F)F
• Canonical SMILES: Cc1cc(C)nc(n1)Cn1nnc(c1)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H15F2N5/c1-9-4-5-12(16(18)15(9)17)13-7-23(22-21-13)8-14-19-10(2)6-11(3)20-14/h4-7H,8H2,1-3H3
• InChIKey: SQIGSWNDKLWTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,3-difluoro-4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{[4-(2,3-difluoro-4-methylphenyl)-1,2,3-triazol-1-yl]methyl}-4,6-dimethylpyrimidine
• 别名: 2-{[4-(2,3-difluoro-4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3155806
• LogD (pH = 7.4): 3.3175604
• Log P: 3.3175857
• 摩尔折射率: 93.5272 cm^3
• 极化性: 31.420015 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.11
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3