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

• ChemBase编号: 436768
• 分子式: C23H21F2N5O
• 平均质量: 421.4425464
• 单一同位素质量: 421.17141676
• SMILES: n1(c(c(cn1)C(NCc1ccc(Oc2ncccn2)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C23H21F2N5O/c1-15(20-14-29-30(16(20)2)22-9-6-18(24)12-21(22)25)28-13-17-4-7-19(8-5-17)31-23-26-10-3-11-27-23/h3-12,14-15,28H,13H2,1-2H3
• InChIKey: FQLGWIUJWVPYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-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): 1.695543
• LogD (pH = 7.4): 3.3694131
• Log P: 4.498989
• 摩尔折射率: 115.1327 cm^3
• 极化性: 43.673084 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: 3.45
• LOG S: -5.88
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7