{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}[(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 718037
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: n1(c2c(cc(cc2)F)CNCc2c(Oc3ccccc3)nccc2)nccc1
• Canonical SMILES: Fc1ccc(c(c1)CNCc1cccnc1Oc1ccccc1)n1cccn1
• InChI: InChI=1S/C22H19FN4O/c23-19-9-10-21(27-13-5-12-26-27)18(14-19)16-24-15-17-6-4-11-25-22(17)28-20-7-2-1-3-8-20/h1-14,24H,15-16H2
• InChIKey: XIYBLZIWNWYKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}[(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}[(2-phenoxypyridin-3-yl)methyl]amine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-N-[(2-phenoxy-3-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8253222
• LogD (pH = 7.4): 3.5586162
• Log P: 4.3616605
• 摩尔折射率: 106.8941 cm^3
• 极化性: 41.286198 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.96
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7