[3-(hydroxymethyl)-4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]methanol

• ChemBase编号: 499115
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1([nH]ncc1)c1ccc(c2c(cc(cc2)CO)CO)cc1
• Canonical SMILES: OCc1cc(CO)ccc1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H16N2O2/c20-10-12-1-6-16(15(9-12)11-21)13-2-4-14(5-3-13)17-7-8-18-19-17/h1-9,20-21H,10-11H2,(H,18,19)
• InChIKey: UJNNCGUNVMJGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-4-[4-(2H-pyrazol-3-yl)phenyl]phenyl]methanol
• 别名: [4'-(1H-pyrazol-5-yl)biphenyl-2,4-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 12.029917
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9570185
• LogD (pH = 7.4): 1.9571701
• Log P: 1.9571822
• 摩尔折射率: 83.5271 cm^3
• 极化性: 34.014515 Å^3
• 极化表面积: 69.14 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: 3
• 质子供体: 3
• Log P: 1.51
• LOG S: -2.53
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4