{2-fluoro-5-[6-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methanol

• ChemBase编号: 584214
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: n1nc(c2cc(c(cc2)F)CO)ccc1N1CCCC1
• Canonical SMILES: OCc1cc(ccc1F)c1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C15H16FN3O/c16-13-4-3-11(9-12(13)10-20)14-5-6-15(18-17-14)19-7-1-2-8-19/h3-6,9,20H,1-2,7-8,10H2
• InChIKey: RNABXTLSKOPIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-fluoro-5-[6-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methanol
• IUPAC传统名: {2-fluoro-5-[6-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methanol
• 别名: [2-fluoro-5-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.421498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2865634
• LogD (pH = 7.4): 2.2924545
• Log P: 2.29253
• 摩尔折射率: 77.844 cm^3
• 极化性: 29.368845 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.99
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3