5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-imidazole

• ChemBase编号: 680808
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nc(cc1C)C)C(Cn1nccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1c(ncn1C(Cn1cccn1)C)c1ccccc1
• InChI: InChI=1S/C22H26N6/c1-17-14-18(2)28(25-17)13-10-21-22(20-8-5-4-6-9-20)23-16-27(21)19(3)15-26-12-7-11-24-26/h4-9,11-12,14,16,19H,10,13,15H2,1-3H3
• InChIKey: NIWPQZYUFAHTCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.69267
• LogD (pH = 7.4): 3.204612
• Log P: 3.220909
• 摩尔折射率: 134.085 cm^3
• 极化性: 43.32811 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.15
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 7