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

• ChemBase编号: 562523
• 分子式: C23H24FN5
• 平均质量: 389.4685632
• 单一同位素质量: 389.20157401
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCc1nc(c[nH]1)C)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCCc1[nH]cc(n1)C)c1cccc(c1)C
• InChI: InChI=1S/C23H24FN5/c1-16-5-3-8-21(11-16)29-15-19(14-25-10-9-22-26-13-17(2)27-22)23(28-29)18-6-4-7-20(24)12-18/h3-8,11-13,15,25H,9-10,14H2,1-2H3,(H,26,27)
• InChIKey: HPCNPINQJCPDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20084277
• LogD (pH = 7.4): 2.3458278
• Log P: 4.3541646
• 摩尔折射率: 113.8748 cm^3
• 极化性: 44.941914 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -6.22
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7