2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine

• ChemBase编号: 5572
• 分子式: C14H9F2N3
• 平均质量: 257.2381664
• 单一同位素质量: 257.07645374
• SMILES: c1cc(ccc1c1c[nH]nc1c1ccnc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1)c1c[nH]nc1c1ccnc(c1)F
• InChI: InChI=1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)
• InChIKey: YJCHZVXSPFPKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
• IUPAC传统名: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
• 别名: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine

登记号

• PubChem SID: 99444413; 160969000
• PubChem CID: 42647299

理论计算性质

JChem

• Acid pKa: 14.97577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4193256
• LogD (pH = 7.4): 3.419392
• Log P: 3.419393
• 摩尔折射率: 68.9364 cm^3
• 极化性: 27.434135 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.37
• LOG S: -4.0
• 溶解度: 2.60e-02 g/l

详细说明

DrugBank - DB07942

Drug information: experimental