2-chloro-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridine

• ChemBase编号: 309358
• 分子式: C11H12ClN3
• 平均质量: 221.68608
• 单一同位素质量: 221.07197508
• SMILES: n1(nc(cc1C)C)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)Cn1nc(cc1C)C
• InChI: InChI=1S/C11H12ClN3/c1-8-5-9(2)15(14-8)7-10-3-4-11(12)13-6-10/h3-6H,7H2,1-2H3
• InChIKey: BRBWPBUHWRCSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-chloro-5-[(3,5-dimethylpyrazol-1-yl)methyl]pyridine
• 别名: 2-chloro-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridine

登记号

• CAS号: 956356-31-3
• MDL号: MFCD04124799

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0602777
• LogD (pH = 7.4): 2.0630248
• Log P: 2.0630598
• 摩尔折射率: 73.0244 cm^3
• 极化性: 23.047537 Å^3
• 极化表面积: 30.71 Å^2