(2S)-1-{5-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propan-2-ol

• ChemBase编号: 606353
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H](O)C)c1c(n2nccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)c1n(cnc1c1ccccc1)C[C@@H](O)C)n1cccn1
• InChI: InChI=1S/C22H22N4O/c1-16-9-10-20(26-12-6-11-24-26)19(13-16)22-21(18-7-4-3-5-8-18)23-15-25(22)14-17(2)27/h3-13,15,17,27H,14H2,1-2H3/t17-/m0/s1
• InChIKey: XSIWETAFHRYTQA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{5-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propan-2-ol
• IUPAC传统名: (2S)-1-{5-[5-methyl-2-(pyrazol-1-yl)phenyl]-4-phenylimidazol-1-yl}propan-2-ol
• 别名: (2S)-1-{5-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.179597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.816914
• LogD (pH = 7.4): 4.0013657
• Log P: 4.004467
• 摩尔折射率: 107.8014 cm^3
• 极化性: 44.07198 Å^3
• 极化表面积: 55.87 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: 1
• Log P: 3.75
• LOG S: -5.02
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5