2-{5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 367353
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(c2n(nc(c2)C(C)C)CC)n(nc(n1)CC(=O)N)c1ccc(cc1)F
• Canonical SMILES: CCn1nc(cc1c1nc(nn1c1ccc(cc1)F)CC(=O)N)C(C)C
• InChI: InChI=1S/C18H21FN6O/c1-4-24-15(9-14(22-24)11(2)3)18-21-17(10-16(20)26)23-25(18)13-7-5-12(19)6-8-13/h5-9,11H,4,10H2,1-3H3,(H2,20,26)
• InChIKey: DVILTNPULQPPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-[5-(2-ethyl-5-isopropylpyrazol-3-yl)-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.064608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0299644
• LogD (pH = 7.4): 3.0300875
• Log P: 3.030089
• 摩尔折射率: 119.0249 cm^3
• 极化性: 37.203335 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.83
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6