1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethan-1-ol

• ChemBase编号: 624607
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: c1(c([nH]nc1C)C)CCc1ccc(cc1)C(O)C
• Canonical SMILES: CC(c1ccc(cc1)CCc1c(C)n[nH]c1C)O
• InChI: InChI=1S/C15H20N2O/c1-10-15(11(2)17-16-10)9-6-13-4-7-14(8-5-13)12(3)18/h4-5,7-8,12,18H,6,9H2,1-3H3,(H,16,17)
• InChIKey: MWKYLBVZGBBQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethan-1-ol
• IUPAC传统名: 1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethanol
• 别名: 1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.82179
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.790215
• LogD (pH = 7.4): 2.793902
• Log P: 2.7939494
• 摩尔折射率: 75.0595 cm^3
• 极化性: 28.082108 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.44
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4