1-{6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 622012
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: c1(n2nccc2)c(c2ncc(C(=O)C)cc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C17H15N3O/c1-12-4-6-15(17(10-12)20-9-3-8-19-20)16-7-5-14(11-18-16)13(2)21/h3-11H,1-2H3
• InChIKey: SWLMMJZRLCORSO-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-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[4-methyl-2-(pyrazol-1-yl)phenyl]pyridin-3-yl}ethanone
• 别名: 1-{6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.634108
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.944164
• LogD (pH = 7.4): 2.9455192
• Log P: 2.9455364
• 摩尔折射率: 82.471 cm^3
• 极化性: 33.02009 Å^3
• 极化表面积: 47.78 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: 0
• Log P: 3.02
• LOG S: -3.8
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3