(5-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol

• ChemBase编号: 362808
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCc1ncccc1C)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(cnc1c1ccccc1)CCc1ncccc1C
• InChI: InChI=1S/C22H21N3O2/c1-16-6-5-12-23-19(16)11-13-25-15-24-21(17-7-3-2-4-8-17)22(25)20-10-9-18(14-26)27-20/h2-10,12,15,26H,11,13-14H2,1H3
• InChIKey: FXEUPLLFJQNOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{3-[2-(3-methylpyridin-2-yl)ethyl]-5-phenylimidazol-4-yl}furan-2-yl)methanol
• 别名: (5-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.743901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6948156
• LogD (pH = 7.4): 3.2175963
• Log P: 3.2303588
• 摩尔折射率: 104.4458 cm^3
• 极化性: 42.40943 Å^3
• 极化表面积: 64.08 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.07
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6