[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 415483
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1(c(c(cn1)C(NCc1ccc(Oc2ncccn2)cc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H23N5O/c1-17(22-16-27-28(18(22)2)20-7-4-3-5-8-20)26-15-19-9-11-21(12-10-19)29-23-24-13-6-14-25-23/h3-14,16-17,26H,15H2,1-2H3
• InChIKey: FZBAERPJQHENJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-[4-(2-pyrimidinyloxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4089736
• LogD (pH = 7.4): 3.0823226
• Log P: 4.2135854
• 摩尔折射率: 114.6999 cm^3
• 极化性: 44.378307 Å^3
• 极化表面积: 64.86 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: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.25
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7