3,5-dimethyl-1-[3-(2-methyl-1H-imidazol-4-yl)phenyl]-1H-pyrazole

• ChemBase编号: 843785
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: n1(nc(cc1C)C)c1cc(c2nc([nH]c2)C)ccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C15H16N4/c1-10-7-11(2)19(18-10)14-6-4-5-13(8-14)15-9-16-12(3)17-15/h4-9H,1-3H3,(H,16,17)
• InChIKey: KYNIZDGEXZZSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[3-(2-methyl-1H-imidazol-4-yl)phenyl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[3-(2-methyl-1H-imidazol-4-yl)phenyl]pyrazole
• 别名: 3,5-dimethyl-1-[3-(2-methyl-1H-imidazol-4-yl)phenyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.187497
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5009582
• LogD (pH = 7.4): 2.3786564
• Log P: 2.4276662
• 摩尔折射率: 76.3206 cm^3
• 极化性: 30.520937 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.68
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2