1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 390291
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c(c1)C(C)(C)C)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H24N6/c1-14-18(23-12-22-14)20-19(15-8-6-5-7-9-15)24-13-27(20)11-16-10-17(26-25-16)21(2,3)4/h5-10,12-13H,11H2,1-4H3,(H,22,23)(H,25,26)
• InChIKey: DHVYXVWOCZYXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.026624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5776274
• LogD (pH = 7.4): 3.1694062
• Log P: 3.1868417
• 摩尔折射率: 107.4324 cm^3
• 极化性: 43.122902 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 3.19
• LOG S: -4.55
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5