4-bromo-2-[5-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol

• ChemBase编号: 311850
• 分子式: C14H12BrN3O
• 平均质量: 318.16858
• 单一同位素质量: 317.01637402
• SMILES: N1=C(c2c(ccc(c2)Br)O)CC(N1)c1cnccc1
• Canonical SMILES: Brc1ccc(c(c1)C1=NNC(C1)c1cccnc1)O
• InChI: InChI=1S/C14H12BrN3O/c15-10-3-4-14(19)11(6-10)13-7-12(17-18-13)9-2-1-5-16-8-9/h1-6,8,12,17,19H,7H2
• InChIKey: HBUPYBHSCCVWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-2-[5-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
• IUPAC传统名: 4-bromo-2-[5-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
• 别名: 4-bromo-2-(5-pyridin-3-yl-4,5-dihydro-1H-pyrazol-3-yl)phenol

登记号

• CAS号: 370074-36-5
• MDL号: MFCD01082642

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4325714
• LogD (pH = 7.4): 2.3854606
• Log P: 2.440852
• 摩尔折射率: 87.1994 cm^3
• 极化性: 29.318638 Å^3
• 极化表面积: 57.51 Å^2