2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 834445
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2n(ccn2)CCn2nccc2)c(n2nccc2)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C19H20N6/c1-15-13-16(2)18(17(14-15)25-9-4-6-22-25)19-20-7-10-23(19)11-12-24-8-3-5-21-24/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: WVSRYIBNDRTINA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9316545
• LogD (pH = 7.4): 3.430157
• Log P: 3.4454644
• 摩尔折射率: 120.4476 cm^3
• 极化性: 37.954163 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.19
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5