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

• ChemBase编号: 437594
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c2c([nH]nc2C)C)n(cnc1c1ccccc1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Cc1[nH]nc(c1c1n(cnc1c1ccccc1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C22H26N6/c1-14-19(15(2)25-24-14)21-20(16-9-7-6-8-10-16)23-13-28(21)12-17-11-18(27-26-17)22(3,4)5/h6-11,13H,12H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: SCKKWKIRBSVVJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5988655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7635128
• LogD (pH = 7.4): 3.8871756
• Log P: 3.889056
• 摩尔折射率: 113.4372 cm^3
• 极化性: 44.88789 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: 5.4
• LOG S: -6.54
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5