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

• ChemBase编号: 621976
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)Cn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c1-13-18(14(2)25(23-13)16-5-3-15(21)4-6-16)11-24-10-9-22-20(24)19-8-7-17(12-26)27-19/h3-10,26H,11-12H2,1-2H3
• InChIKey: JHRSRDQDXWMSIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.517611
• LogD (pH = 7.4): 2.5988843
• Log P: 2.6000452
• 摩尔折射率: 111.0273 cm^3
• 极化性: 38.35664 Å^3
• 极化表面积: 69.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 69.01 Å^2
• 可自由旋转的化学键: 5