[(2-phenoxypyridin-3-yl)methyl][(1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 401244
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(ncc(c1)CNCc1c(Oc2ccccc2)nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1ncccc1CNCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-3-9-20(10-4-1)26-17-18(15-25-26)14-23-16-19-8-7-13-24-22(19)27-21-11-5-2-6-12-21/h1-13,15,17,23H,14,16H2
• InChIKey: LOBLMHLQWHRCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-phenoxypyridin-3-yl)methyl][(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2-phenoxypyridin-3-yl)methyl][(1-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-(2-phenoxy-3-pyridinyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9723485
• LogD (pH = 7.4): 3.6808724
• Log P: 4.2189584
• 摩尔折射率: 106.6777 cm^3
• 极化性: 41.682552 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: 3.32
• LOG S: -5.29
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7