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

• ChemBase编号: 513894
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)CCn1cccn1
• InChI: InChI=1S/C17H18FN5O/c1-2-22(10-11-23-9-3-8-19-23)17(24)16-12-15(20-21-16)13-4-6-14(18)7-5-13/h3-9,12H,2,10-11H2,1H3,(H,20,21)
• InChIKey: DDFIPESXQXQNSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.257384
• LogD (pH = 7.4): 2.2533984
• Log P: 2.2575898
• 摩尔折射率: 101.2163 cm^3
• 极化性: 34.348953 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.402672
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 0.96
• LOG S: -2.41
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1