1-{6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-2-yl}ethan-1-ol

• ChemBase编号: 603585
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(c(n2nccc2)cc(cc1)C)c1nc(C(O)C)ccc1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C17H17N3O/c1-12-7-8-14(17(11-12)20-10-4-9-18-20)16-6-3-5-15(19-16)13(2)21/h3-11,13,21H,1-2H3
• InChIKey: DTSZSAQVIGNTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-2-yl}ethan-1-ol
• IUPAC传统名: 1-{6-[4-methyl-2-(pyrazol-1-yl)phenyl]pyridin-2-yl}ethanol
• 别名: 1-{6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-2-yl}ethanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.2639053
• LogD (pH = 7.4): 3.270688
• Log P: 3.2707753
• 摩尔折射率: 82.8558 cm^3
• 极化性: 33.58547 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
• Acid pKa: 14.087293
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.35
• LOG S: -3.25
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3