6-{2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase编号: 769259
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2c(ncn2CCc2cc(ncn2)O)c2ccccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1n(cnc1c1ccccc1)CCc1ncnc(c1)O
• InChI: InChI=1S/C20H20N6O/c1-2-26-12-16(11-24-26)20-19(15-6-4-3-5-7-15)23-14-25(20)9-8-17-10-18(27)22-13-21-17/h3-7,10-14H,2,8-9H2,1H3,(H,21,22,27)
• InChIKey: VKJLORIYVPNUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC传统名: 6-{2-[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}pyrimidin-4-ol
• 别名: 6-{2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.41993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7372687
• LogD (pH = 7.4): 2.8716686
• Log P: 2.8737617
• 摩尔折射率: 115.0879 cm^3
• 极化性: 41.410313 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.11
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6