2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazole

• ChemBase编号: 409196
• 分子式: C14H14N4
• 平均质量: 238.28776
• 单一同位素质量: 238.12184647
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)c1ncc[nH]1
• Canonical SMILES: Cc1cc(C)c(c(c1)c1[nH]ccn1)n1cccn1
• InChI: InChI=1S/C14H14N4/c1-10-8-11(2)13(18-7-3-4-17-18)12(9-10)14-15-5-6-16-14/h3-9H,1-2H3,(H,15,16)
• InChIKey: NZKZEHABBJVDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazole
• IUPAC传统名: 2-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]-1H-imidazole
• 别名: 1-[2-(1H-imidazol-2-yl)-4,6-dimethylphenyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 12.471015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4119444
• LogD (pH = 7.4): 2.9721029
• Log P: 2.9922073
• 摩尔折射率: 82.5585 cm^3
• 极化性: 28.048382 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: 3.12
• LOG S: -3.6
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2