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

• ChemBase编号: 517466
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(nc(cc1C)C)c1ccc(n2c(c3oc(cc3)CO)ncc2)cc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H18N4O2/c1-13-11-14(2)23(21-13)16-5-3-15(4-6-16)22-10-9-20-19(22)18-8-7-17(12-24)25-18/h3-11,24H,12H2,1-2H3
• InChIKey: NMOIIWAYQDIZEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.701249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.345035
• LogD (pH = 7.4): 2.3902166
• Log P: 2.3908286
• 摩尔折射率: 116.2952 cm^3
• 极化性: 37.615303 Å^3
• 极化表面积: 69.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.07
• 极化表面积: 69.01 Å^2
• 可自由旋转的化学键: 4