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

• ChemBase编号: 320004
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC(c1ncccc1)O
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCC(c1ccccn1)O
• InChI: InChI=1S/C17H15FN4O2/c18-12-5-3-4-11(8-12)16-13(9-21-22-16)17(24)20-10-15(23)14-6-1-2-7-19-14/h1-9,15,23H,10H2,(H,20,24)(H,21,22)
• InChIKey: OKTFEWKEKXVBNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.680556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5911865
• LogD (pH = 7.4): 1.6347811
• Log P: 1.6376506
• 摩尔折射率: 86.6722 cm^3
• 极化性: 33.58441 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -0.87
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5