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

• ChemBase编号: 586437
• 分子式: C19H15ClN4O
• 平均质量: 350.8016
• 单一同位素质量: 350.0934388
• SMILES: n1n(ccc1c1cc(c2ncccc2Cl)ccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1ncccc1Cl
• InChI: InChI=1S/C19H15ClN4O/c1-13-10-16(23-25-13)12-24-9-7-18(22-24)14-4-2-5-15(11-14)19-17(20)6-3-8-21-19/h2-11H,12H2,1H3
• InChIKey: KJPUXBAZDUXPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 3-chloro-2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 3-chloro-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): 4.2224216
• LogD (pH = 7.4): 4.223665
• Log P: 4.2236814
• 摩尔折射率: 107.8198 cm^3
• 极化性: 39.130157 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: 3.52
• LOG S: -4.76
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4