1-[(2S)-oxolan-2-ylmethyl]-4-phenyl-5-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 617717
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(Cn2nccc2)cccc1)C[C@H]1OCCC1
• Canonical SMILES: C1CO[C@@H](C1)Cn1cnc(c1c1ccccc1Cn1cccn1)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-2-8-19(9-3-1)23-24(27(18-25-23)17-21-11-6-15-29-21)22-12-5-4-10-20(22)16-28-14-7-13-26-28/h1-5,7-10,12-14,18,21H,6,11,15-17H2/t21-/m0/s1
• InChIKey: JFRBEYVXLZFWBD-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-oxolan-2-ylmethyl]-4-phenyl-5-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[(2S)-oxolan-2-ylmethyl]-4-phenyl-5-[2-(pyrazol-1-ylmethyl)phenyl]imidazole
• 别名: 1-(2-{4-phenyl-1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-5-yl}benzyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.025145
• LogD (pH = 7.4): 4.2457395
• Log P: 4.249676
• 摩尔折射率: 125.4581 cm^3
• 极化性: 46.380817 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 3.41
• LOG S: -4.92
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6