(5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol

• ChemBase编号: 818302
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2oc(cc2)CO)c(nc1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(cnc1c1ccccc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C22H24N4O2/c1-4-26-16(3)19(15(2)24-26)12-25-14-23-21(17-8-6-5-7-9-17)22(25)20-11-10-18(13-27)28-20/h5-11,14,27H,4,12-13H2,1-3H3
• InChIKey: ZIQINOLDOZOIRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.684822
• LogD (pH = 7.4): 2.731098
• Log P: 2.7317247
• 摩尔折射率: 120.7775 cm^3
• 极化性: 43.684307 Å^3
• 极化表面积: 69.01 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: 2.78
• LOG S: -4.32
• 极化表面积: 69.01 Å^2
• 可自由旋转的化学键: 6