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

• ChemBase编号: 726939
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c(c1)C(C)(C)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1n(cnc1c1ccccc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H24N4O2/c1-22(2,3)19-11-16(24-25-19)12-26-14-23-20(15-7-5-4-6-8-15)21(26)18-10-9-17(13-27)28-18/h4-11,14,27H,12-13H2,1-3H3,(H,24,25)
• InChIKey: BVFDLUZMIUQYLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.711189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.422154
• LogD (pH = 7.4): 3.4662411
• Log P: 3.4668384
• 摩尔折射率: 109.0929 cm^3
• 极化性: 43.84725 Å^3
• 极化表面积: 79.87 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: 2
• Log P: 3.39
• LOG S: -4.84
• 极化表面积: 79.87 Å^2
• 可自由旋转的化学键: 6