4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-2,2,6,6-tetramethylpiperidine

• ChemBase编号: 677998
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(n(cnc1c1ccccc1)C1CC(NC(C1)(C)C)(C)C)c1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1c1n(cnc1c1ccccc1)C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C23H31N5/c1-15-19(16(2)26-25-15)21-20(17-10-8-7-9-11-17)24-14-28(21)18-12-22(3,4)27-23(5,6)13-18/h7-11,14,18,27H,12-13H2,1-6H3,(H,25,26)
• InChIKey: SJPUVRVZJPFOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-2,2,6,6-tetramethylpiperidine
• IUPAC传统名: 4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenylimidazol-1-yl]-2,2,6,6-tetramethylpiperidine
• 别名: 4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-2,2,6,6-tetramethylpiperidine

理论计算性质

JChem

• Acid pKa: 14.946719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.011949617
• LogD (pH = 7.4): 0.4928552
• Log P: 3.351931
• 摩尔折射率: 115.3864 cm^3
• 极化性: 46.779095 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.21
• LOG S: -6.25
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3