{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 524292
• 分子式: C21H22F3N3O2
• 平均质量: 405.4134896
• 单一同位素质量: 405.16641162
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H22F3N3O2/c1-27(12-14-5-4-6-16(9-14)21(22,23)24)13-15-11-25-26-20(15)18-8-7-17(28-2)10-19(18)29-3/h4-11H,12-13H2,1-3H3,(H,25,26)
• InChIKey: KVPVMFSBNHIPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.310786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7625488
• LogD (pH = 7.4): 3.5293627
• Log P: 4.5388813
• 摩尔折射率: 106.565 cm^3
• 极化性: 40.697575 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 3.98
• LOG S: -3.79
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5