[4-({4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol

• ChemBase编号: 736973
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(nnn(c1)Cc1ccc(cc1)CO)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H16FN5O/c20-16-6-7-19(25-9-1-8-21-25)17(10-16)18-12-24(23-22-18)11-14-2-4-15(13-26)5-3-14/h1-10,12,26H,11,13H2
• InChIKey: DVQYCBABEFPNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)phenyl]methanol
• 别名: [4-({4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.021641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2388923
• LogD (pH = 7.4): 3.2389488
• Log P: 3.2389495
• 摩尔折射率: 108.0892 cm^3
• 极化性: 37.751877 Å^3
• 极化表面积: 68.76 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: 2.08
• LOG S: -3.52
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5