3-methyl-2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 344945
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n1n(ccc1c1cc(c2ncccc2C)ccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1ncccc1C
• InChI: InChI=1S/C20H18N4O/c1-14-5-4-9-21-20(14)17-7-3-6-16(12-17)19-8-10-24(22-19)13-18-11-15(2)25-23-18/h3-12H,13H2,1-2H3
• InChIKey: XXLKIBBQJZGIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 3-methyl-2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 3-methyl-2-(3-{1-[(5-methyl-3-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): 4.0469446
• LogD (pH = 7.4): 4.131851
• Log P: 4.133058
• 摩尔折射率: 108.0562 cm^3
• 极化性: 39.05554 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: 3.17
• LOG S: -4.32
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4