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

• ChemBase编号: 520106
• 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)CNCCc1cn(nc1)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCc1cnn(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H24FN5/c1-17-3-9-22(10-4-17)29-16-20(14-25-12-11-18-13-26-28(2)15-18)23(27-29)19-5-7-21(24)8-6-19/h3-10,13,15-16,25H,11-12,14H2,1-2H3
• InChIKey: BGNCVNHADQSJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.570539
• LogD (pH = 7.4): 2.643448
• Log P: 4.7476068
• 摩尔折射率: 125.9605 cm^3
• 极化性: 44.92549 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: 4.03
• LOG S: -6.52
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7