3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]pyridin-2-ol

• ChemBase编号: 848690
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(c2c(c3c(nccc3)O)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1cccnc1O
• InChI: InChI=1S/C17H17N3O2/c1-11-9-12(2)20(19-11)16-10-13(22-3)6-7-14(16)15-5-4-8-18-17(15)21/h4-10H,1-3H3,(H,18,21)
• InChIKey: GWWCFCSYKMHHNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.506824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.951297
• LogD (pH = 7.4): 2.9527175
• Log P: 2.9527698
• 摩尔折射率: 85.8978 cm^3
• 极化性: 34.131794 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.12
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 3