{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-methoxy-4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 686805
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(CNCc2c[nH]nc2c2ccc(cc2)F)ccc1OC(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-14(2)27-19-9-4-15(10-20(19)26-3)11-23-12-17-13-24-25-21(17)16-5-7-18(22)8-6-16/h4-10,13-14,23H,11-12H2,1-3H3,(H,24,25)
• InChIKey: TZGAWCZGIKFTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-methoxy-4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-isopropoxy-3-methoxyphenyl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(4-isopropoxy-3-methoxybenzyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.503502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2450058
• LogD (pH = 7.4): 2.8233192
• Log P: 4.19407
• 摩尔折射率: 104.6804 cm^3
• 极化性: 41.24926 Å^3
• 极化表面积: 59.17 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: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.66
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 8