[(2-{[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methyl]dimethylamine

• ChemBase编号: 408801
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(CN(C)C)cccc1)c1c([nH]nc1C)C
• Canonical SMILES: CN(Cc1ccccc1Cn1cnc(c1c1c(C)n[nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C24H27N5/c1-17-22(18(2)27-26-17)24-23(19-10-6-5-7-11-19)25-16-29(24)15-21-13-9-8-12-20(21)14-28(3)4/h5-13,16H,14-15H2,1-4H3,(H,26,27)
• InChIKey: FYOOBYKZCHRFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-{[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(2-{[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}phenyl)methyl]dimethylamine
• 别名: (2-{[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}benzyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 14.944425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69369006
• LogD (pH = 7.4): 2.4445286
• Log P: 3.9797394
• 摩尔折射率: 120.2713 cm^3
• 极化性: 47.928417 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.55
• LOG S: -5.74
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6