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

• ChemBase编号: 658799
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n1n(ccc1c1cc(c2cnc(cc2)C)ccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1ccc(cn1)c1cccc(c1)c1ccn(n1)Cc1noc(c1)C
• InChI: InChI=1S/C20H18N4O/c1-14-6-7-18(12-21-14)16-4-3-5-17(11-16)20-8-9-24(22-20)13-19-10-15(2)25-23-19/h3-12H,13H2,1-2H3
• InChIKey: YATPSSUHEGKSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 2-methyl-5-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 2-methyl-5-(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): 3.1323612
• LogD (pH = 7.4): 3.3611958
• Log P: 3.3651564
• 摩尔折射率: 107.9785 cm^3
• 极化性: 39.05259 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: 3.26
• LOG S: -4.39
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4