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

• ChemBase编号: 578542
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n1(nc(nc1CCc1c([nH]nc1C)C)C(C)C)c1c(F)cccc1
• Canonical SMILES: CC(c1nc(n(n1)c1ccccc1F)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H22FN5/c1-11(2)18-20-17(10-9-14-12(3)21-22-13(14)4)24(23-18)16-8-6-5-7-15(16)19/h5-8,11H,9-10H2,1-4H3,(H,21,22)
• InChIKey: BNBLZCLTNKZTIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.282745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2641783
• LogD (pH = 7.4): 4.2680373
• Log P: 4.268087
• 摩尔折射率: 94.8282 cm^3
• 极化性: 35.078983 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.64
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5