N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 395227
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N(CCOc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)C(C)C)CCOc1ccccc1F
• InChI: InChI=1S/C17H22FN3O2/c1-4-21(9-10-23-16-8-6-5-7-13(16)18)17(22)15-11-14(12(2)3)19-20-15/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,20)
• InChIKey: UKNLTRNHFVXSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.720991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.013749
• LogD (pH = 7.4): 3.0118556
• Log P: 3.0138752
• 摩尔折射率: 87.8048 cm^3
• 极化性: 32.747887 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.41
• LOG S: -4.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7