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

• ChemBase编号: 438926
• 分子式: C23H24FN5
• 平均质量: 389.4685632
• 单一同位素质量: 389.20157401
• SMILES: n1(c(c(cn1)C(NCc1c(n2nccc2)ccc(c1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C)n1cccn1
• InChI: InChI=1S/C23H24FN5/c1-16-8-9-23(28-11-5-10-26-28)19(12-16)14-25-17(2)22-15-27-29(18(22)3)21-7-4-6-20(24)13-21/h4-13,15,17,25H,14H2,1-3H3
• InChIKey: RKGGYACQQZAJDN-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}({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[5-methyl-2-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.784844
• LogD (pH = 7.4): 3.3920577
• Log P: 4.6999645
• 摩尔折射率: 115.4681 cm^3
• 极化性: 44.313248 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.91
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6