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

• ChemBase编号: 510385
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: n1(c2c(c3nc[nH]c3)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1nc[nH]c1
• InChI: InChI=1S/C15H16N4/c1-10-4-5-13(14-8-16-9-17-14)15(6-10)19-12(3)7-11(2)18-19/h4-9H,1-3H3,(H,16,17)
• InChIKey: KPWQXYWELOWBDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3748999
• LogD (pH = 7.4): 2.8065536
• Log P: 2.818023
• 摩尔折射率: 76.9211 cm^3
• 极化性: 30.524832 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: 3.32
• LOG S: -3.87
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2