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

• ChemBase编号: 551048
• 分子式: C15H16FN5
• 平均质量: 285.3194432
• 单一同位素质量: 285.13897376
• SMILES: n1(c(nnc1)CCc1c([nH]nc1C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1cnnc1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H16FN5/c1-10-14(11(2)19-18-10)6-7-15-20-17-9-21(15)13-5-3-4-12(16)8-13/h3-5,8-9H,6-7H2,1-2H3,(H,18,19)
• InChIKey: NHHFYMLEQLCDAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.281036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9515653
• LogD (pH = 7.4): 1.9556965
• Log P: 1.9557493
• 摩尔折射率: 91.6312 cm^3
• 极化性: 29.650928 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4