[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 542514
• 分子式: C23H24FN5
• 平均质量: 389.4685632
• 单一同位素质量: 389.20157401
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCc1c(n(nc1)C)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCc1cnn(c1C)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H24FN5/c1-16-4-10-22(11-5-16)29-15-20(13-25-12-19-14-26-28(3)17(19)2)23(27-29)18-6-8-21(24)9-7-18/h4-11,14-15,25H,12-13H2,1-3H3
• InChIKey: NBBQEKZYSLSPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-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): 1.8809795
• LogD (pH = 7.4): 3.5657806
• Log P: 4.658507
• 摩尔折射率: 126.3552 cm^3
• 极化性: 44.92136 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: 3.54
• LOG S: -6.5
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6