{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridin-2-yl}methanol

• ChemBase编号: 865544
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1(nc(cc1C)C)c1cc(c2cc(ncc2)CO)ccc1
• Canonical SMILES: OCc1nccc(c1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H17N3O/c1-12-8-13(2)20(19-12)17-5-3-4-14(10-17)15-6-7-18-16(9-15)11-21/h3-10,21H,11H2,1-2H3
• InChIKey: GABABCFRNZAAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridin-2-yl}methanol
• IUPAC传统名: {4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]pyridin-2-yl}methanol
• 别名: {4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.167579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.078288
• LogD (pH = 7.4): 2.1329265
• Log P: 2.1336708
• 摩尔折射率: 83.4339 cm^3
• 极化性: 33.492996 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.15
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3