methyl 2-{5-hydroxy-2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}acetate

• ChemBase编号: 766746
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c1(c(c2cc(c3n[nH]cc3)ccc2)ccc(c1)O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc(O)ccc1c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C18H16N2O3/c1-23-18(22)11-14-10-15(21)5-6-16(14)12-3-2-4-13(9-12)17-7-8-19-20-17/h2-10,21H,11H2,1H3,(H,19,20)
• InChIKey: DUGAORNUBARLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-hydroxy-2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}acetate
• IUPAC传统名: methyl 2-{5-hydroxy-2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}acetate
• 别名: methyl [4-hydroxy-3'-(1H-pyrazol-3-yl)-2-biphenylyl]acetate

理论计算性质

JChem

• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.321835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4375725
• LogD (pH = 7.4): 3.4326682
• Log P: 3.4378078
• 摩尔折射率: 87.7034 cm^3
• 极化性: 35.95404 Å^3

Provided by Chembridge

• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.38