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

• ChemBase编号: 816675
• 分子式: C17H16FN7
• 平均质量: 337.3542432
• 单一同位素质量: 337.14512177
• SMILES: c1(n(nc(n1)C)c1c(F)cccc1)c1n[nH]c(c2c(n(nc2)C)C)c1
• Canonical SMILES: Cc1nn(c(n1)c1n[nH]c(c1)c1cnn(c1C)C)c1ccccc1F
• InChI: InChI=1S/C17H16FN7/c1-10-12(9-19-24(10)3)14-8-15(22-21-14)17-20-11(2)23-25(17)16-7-5-4-6-13(16)18/h4-9H,1-3H3,(H,21,22)
• InChIKey: SGUVMFCRLMTOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-3-yl]-1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazol-3-yl]-1-(2-fluorophenyl)-3-methyl-1,2,4-triazole
• 别名: 5-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1',5'-dimethyl-1'H,2H-3,4'-bipyrazole

理论计算性质

JChem

• Acid pKa: 10.26161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7609913
• LogD (pH = 7.4): 2.7605505
• Log P: 2.7611322
• 摩尔折射率: 115.9184 cm^3
• 极化性: 36.30981 Å^3
• 极化表面积: 77.21 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: 3.01
• LOG S: -4.23
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3