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

• ChemBase编号: 543130
• 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)CNCCn1nc(cc1C)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCn1nc(cc1C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H26FN5/c1-17-4-10-23(11-5-17)30-16-21(24(28-30)20-6-8-22(25)9-7-20)15-26-12-13-29-19(3)14-18(2)27-29/h4-11,14,16,26H,12-13,15H2,1-3H3
• InChIKey: SCKXXJKTIMSHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(3,5-dimethylpyrazol-1-yl)ethyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-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): 1.8575037
• LogD (pH = 7.4): 3.3734443
• Log P: 4.8671246
• 摩尔折射率: 130.4231 cm^3
• 极化性: 46.688274 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.96
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7