(2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridin-4-yl)methanol

• ChemBase编号: 587772
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1nccc(c1)CO
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1nccc(c1)CO
• InChI: InChI=1S/C17H17N3O2/c1-22-16-4-2-13(3-5-16)10-20-11-15(9-19-20)17-8-14(12-21)6-7-18-17/h2-9,11,21H,10,12H2,1H3
• InChIKey: BZHJQTLFTNHARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridin-4-yl)methanol
• IUPAC传统名: (2-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyridin-4-yl)methanol
• 别名: {2-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]pyridin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.750681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0111647
• LogD (pH = 7.4): 2.0159004
• Log P: 2.0159612
• 摩尔折射率: 95.4604 cm^3
• 极化性: 33.52888 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.31
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5