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

• ChemBase编号: 674076
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(nc(c(c1)CNCCc1nc[nH]c1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCCc1c[nH]cn1)c1ccccc1C
• InChI: InChI=1S/C23H24FN5O/c1-16-5-3-4-6-21(16)29-14-18(12-25-10-9-19-13-26-15-27-19)23(28-29)17-7-8-22(30-2)20(24)11-17/h3-8,11,13-15,25H,9-10,12H2,1-2H3,(H,26,27)
• InChIKey: LAOVXEBBBHWSQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3162175
• LogD (pH = 7.4): 2.0129035
• Log P: 4.0734286
• 摩尔折射率: 115.8973 cm^3
• 极化性: 45.672558 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.98
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7