2-fluoro-4-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}phenol

• ChemBase编号: 678881
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1(nc(nc1Cc1cc(c(cc1)O)F)C(C)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nn(c(n1)Cc1ccc(c(c1)F)O)c1ccncc1C)C
• InChI: InChI=1S/C18H19FN4O/c1-11(2)18-21-17(9-13-4-5-16(24)14(19)8-13)23(22-18)15-6-7-20-10-12(15)3/h4-8,10-11,24H,9H2,1-3H3
• InChIKey: QNKLMLHONCQWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}phenol
• IUPAC传统名: 2-fluoro-4-{[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}phenol
• 别名: 2-fluoro-4-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.462993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.174145
• LogD (pH = 7.4): 3.6506405
• Log P: 3.80782
• 摩尔折射率: 91.6638 cm^3
• 极化性: 34.445328 Å^3
• 极化表面积: 63.83 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: 3.41
• LOG S: -3.91
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4