{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 861324
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: n1(c(c(cn1)C(NCc1ccc(Oc2ncccn2)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C23H22FN5O/c1-16(22-15-28-29(17(22)2)20-6-3-5-19(24)13-20)27-14-18-7-9-21(10-8-18)30-23-25-11-4-12-26-23/h3-13,15-16,27H,14H2,1-2H3
• InChIKey: WCEMBQUPXOCUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-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): 1.551714
• LogD (pH = 7.4): 3.2250803
• Log P: 4.3562875
• 摩尔折射率: 114.9163 cm^3
• 极化性: 44.00148 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: 3.24
• LOG S: -5.61
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7