methyl({[2-(trifluoromethyl)phenyl]methyl}){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 439531
• 分子式: C22H24F3N3O3
• 平均质量: 435.4394696
• 单一同位素质量: 435.1769763
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C22H24F3N3O3/c1-28(12-14-7-5-6-8-17(14)22(23,24)25)13-16-11-26-27-20(16)15-9-18(29-2)21(31-4)19(10-15)30-3/h5-11H,12-13H2,1-4H3,(H,26,27)
• InChIKey: GJMLFXSURJOMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(trifluoromethyl)phenyl]methyl}){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl({[2-(trifluoromethyl)phenyl]methyl}){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-methyl-1-[2-(trifluoromethyl)phenyl]-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.443796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.656475
• LogD (pH = 7.4): 3.427822
• Log P: 4.38121
• 摩尔折射率: 113.0282 cm^3
• 极化性: 43.2417 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -2.7
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5