1-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 411484
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC(c1ccc(cc1)F)O
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(c1ccc(cc1)F)O)CC(C)C
• InChI: InChI=1S/C18H24FN3O2/c1-4-22-16(10-15(21-22)9-12(2)3)18(24)20-11-17(23)13-5-7-14(19)8-6-13/h5-8,10,12,17,23H,4,9,11H2,1-3H3,(H,20,24)
• InChIKey: NEPLTFPQFWARNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.892639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5524833
• LogD (pH = 7.4): 2.5525641
• Log P: 2.552565
• 摩尔折射率: 102.7221 cm^3
• 极化性: 34.442303 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7