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

• ChemBase编号: 728189
• 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)c1c(F)cccc1)C(=O)NCCc1cnccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C17H15FN4O/c18-14-6-2-1-5-13(14)15-10-16(22-21-15)17(23)20-9-7-12-4-3-8-19-11-12/h1-6,8,10-11H,7,9H2,(H,20,23)(H,21,22)
• InChIKey: OECSQSZEUMVAHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0769005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.151976
• LogD (pH = 7.4): 2.23286
• Log P: 2.242987
• 摩尔折射率: 85.7893 cm^3
• 极化性: 32.958397 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: 1.36
• LOG S: -1.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5