(2S)-2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}-2-phenylethan-1-ol

• ChemBase编号: 696500
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nc(cc1C)C)[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](n1cnc(c1CCn1nc(cc1C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c1-18-15-19(2)28(26-18)14-13-22-24(21-11-7-4-8-12-21)25-17-27(22)23(16-29)20-9-5-3-6-10-20/h3-12,15,17,23,29H,13-14,16H2,1-2H3/t23-/m1/s1
• InChIKey: ROBOIXUKQWNVFT-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}-2-phenylethan-1-ol
• IUPAC传统名: (2S)-2-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}-2-phenylethanol
• 别名: (2S)-2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.905596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1641753
• LogD (pH = 7.4): 3.6541028
• Log P: 3.6688912
• 摩尔折射率: 127.2489 cm^3
• 极化性: 45.39738 Å^3
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.56
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 7