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

• ChemBase编号: 645341
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nc(cc1C)C)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1cnc(c1CCn1nc(cc1C)C)c1ccccc1)C
• InChI: InChI=1S/C23H28N6/c1-16-13-21(26-25-16)14-18(3)28-15-24-23(20-8-6-5-7-9-20)22(28)10-11-29-19(4)12-17(2)27-29/h5-9,12-13,15,18H,10-11,14H2,1-4H3,(H,25,26)
• InChIKey: NSKSZMWVSUDDDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.168013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5951965
• LogD (pH = 7.4): 3.1146455
• Log P: 3.1313162
• 摩尔折射率: 128.727 cm^3
• 极化性: 45.09195 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 2.85
• LOG S: -4.46
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7