1-(4-fluorophenyl)-3-methyl-5-(3-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 730228
• 分子式: C13H12FN5
• 平均质量: 257.2662832
• 单一同位素质量: 257.10767363
• SMILES: c1(c2[nH]nc(c2)C)n(nc(n1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1[nH]nc(c1)C)C
• InChI: InChI=1S/C13H12FN5/c1-8-7-12(17-16-8)13-15-9(2)18-19(13)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
• InChIKey: GQKZCZKWWDMWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-methyl-5-(3-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-methyl-5-(5-methyl-2H-pyrazol-3-yl)-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-methyl-5-(3-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.429586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4182348
• LogD (pH = 7.4): 2.418143
• Log P: 2.418541
• 摩尔折射率: 81.6926 cm^3
• 极化性: 26.77888 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.6
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2