[2-fluoro-5-(6-methoxypyridazin-3-yl)phenyl]methanol

• ChemBase编号: 520329
• 分子式: C12H11FN2O2
• 平均质量: 234.2263432
• 单一同位素质量: 234.08045582
• SMILES: n1nc(ccc1c1cc(c(cc1)F)CO)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C12H11FN2O2/c1-17-12-5-4-11(14-15-12)8-2-3-10(13)9(6-8)7-16/h2-6,16H,7H2,1H3
• InChIKey: CRTFDCYDUMLTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-fluoro-5-(6-methoxypyridazin-3-yl)phenyl]methanol
• IUPAC传统名: [2-fluoro-5-(6-methoxypyridazin-3-yl)phenyl]methanol
• 别名: [2-fluoro-5-(6-methoxypyridazin-3-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.415077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6210067
• LogD (pH = 7.4): 1.6210173
• Log P: 1.6210176
• 摩尔折射率: 62.3376 cm^3
• 极化性: 24.128231 Å^3
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.46
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 3