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

• ChemBase编号: 595564
• 分子式: C15H16FN5
• 平均质量: 285.3194432
• 单一同位素质量: 285.13897376
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c2cc(F)ccc2)cnn1
• Canonical SMILES: Fc1cccc(c1)n1cnnc1Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H16FN5/c1-10-11(2)19-21(12(10)3)8-15-18-17-9-20(15)14-6-4-5-13(16)7-14/h4-7,9H,8H2,1-3H3
• InChIKey: YESFYDCKDQATKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9860184
• LogD (pH = 7.4): 1.9884816
• Log P: 1.9885131
• 摩尔折射率: 102.0644 cm^3
• 极化性: 29.648392 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.93
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3