2-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 368430
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2ncccc2)ccc1
• Canonical SMILES: Cc1onc(c1Cn1ccc(n1)c1cccc(c1)c1ccccn1)C
• InChI: InChI=1S/C20H18N4O/c1-14-18(15(2)25-23-14)13-24-11-9-20(22-24)17-7-5-6-16(12-17)19-8-3-4-10-21-19/h3-12H,13H2,1-2H3
• InChIKey: WXVBWJUVLMVABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 2-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 2-(3-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6388338
• LogD (pH = 7.4): 3.6691337
• Log P: 3.669535
• 摩尔折射率: 108.1287 cm^3
• 极化性: 39.05393 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.29
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4