5-[1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

• ChemBase编号: 710753
• 分子式: C13H11FN6
• 平均质量: 270.2650432
• 单一同位素质量: 270.1029226
• SMILES: c1(n(ncn1)c1ccc(cc1)F)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)c1ncnn1c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN6/c1-15-13-16-6-9(7-17-13)12-18-8-19-20(12)11-4-2-10(14)3-5-11/h2-8H,1H3,(H,15,16,17)
• InChIKey: QKZCZHUIVHMGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylpyrimidin-2-amine
• 别名: 5-[1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.053013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7678363
• LogD (pH = 7.4): 1.7680677
• Log P: 1.7680707
• 摩尔折射率: 85.7159 cm^3
• 极化性: 27.648579 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.82
• LOG S: -2.73
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3