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

• ChemBase编号: 328177
• 分子式: C14H14FN5
• 平均质量: 271.2928632
• 单一同位素质量: 271.12332369
• SMILES: n1(c(Cc2c([nH]nc2C)C)nnc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1cnnc1Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H14FN5/c1-9-13(10(2)18-17-9)7-14-19-16-8-20(14)12-5-3-4-11(15)6-12/h3-6,8H,7H2,1-2H3,(H,17,18)
• InChIKey: XPWKCMKWGRCKIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5076916
• LogD (pH = 7.4): 1.5111365
• Log P: 1.5111806
• 摩尔折射率: 87.0302 cm^3
• 极化性: 27.888613 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.43
• LOG S: -3.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3