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

• ChemBase编号: 833406
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C17H15FN4O/c18-14-4-2-1-3-12(14)7-10-20-17(23)16-11-15(21-22-16)13-5-8-19-9-6-13/h1-6,8-9,11H,7,10H2,(H,20,23)(H,21,22)
• InChIKey: DEDNMUVFHQZMKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.339339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2340162
• LogD (pH = 7.4): 2.2380297
• Log P: 2.242987
• 摩尔折射率: 85.7893 cm^3
• 极化性: 32.95423 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.02
• LOG S: -2.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5