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

• ChemBase编号: 520629
• 分子式: C24H26FN5
• 平均质量: 403.4951432
• 单一同位素质量: 403.21722408
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNC(c1c(n(nc1)C)C)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNC(c1cnn(c1C)C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H26FN5/c1-16-5-11-22(12-6-16)30-15-20(24(28-30)19-7-9-21(25)10-8-19)13-26-17(2)23-14-27-29(4)18(23)3/h5-12,14-15,17,26H,13H2,1-4H3
• InChIKey: MBDOYHYQUXBBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(1,5-dimethylpyrazol-4-yl)ethyl]({[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}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2509649
• LogD (pH = 7.4): 3.9151623
• Log P: 5.075082
• 摩尔折射率: 130.774 cm^3
• 极化性: 46.76661 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.78
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6