5-(difluoromethyl)-3-(4-phenylpyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 62279
• 分子式: C14H15F2N3
• 平均质量: 263.2858064
• 单一同位素质量: 263.12340394
• SMILES: c1(cc(n[nH]1)C1C(c2ccccc2)CNC1)C(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C1CNCC1c1ccccc1)F
• InChI: InChI=1S/C14H15F2N3/c15-14(16)13-6-12(18-19-13)11-8-17-7-10(11)9-4-2-1-3-5-9/h1-6,10-11,14,17H,7-8H2,(H,18,19)
• InChIKey: SMJGPBCAXUSGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(difluoromethyl)-3-(4-phenylpyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3-(difluoromethyl)-5-(4-phenylpyrrolidin-3-yl)-2H-pyrazole
• 别名: 5-Difluoromethyl-3-(4-phenyl-pyrrolidin-3-yl)-1H-pyrazole

登记号

• MDL号: MFCD19691459
• PubChem SID: 162028018
• PubChem CID: 71298637

理论计算性质

• Acid pKa: 13.1750345
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.204632
• LogD (pH = 7.4): -0.89150095
• Log P: 2.0315826
• 摩尔折射率: 69.5416 cm^3
• 极化性: 25.98942 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false