{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine

• ChemBase编号: 315373
• 分子式: C21H22F3N5O2
• 平均质量: 433.4268896
• 单一同位素质量: 433.17255963
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNCc2cn(nc2c2ccc3c(c2)OCCO3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O2/c1-13-9-18(21(22,23)24)27-19(26-13)5-6-25-11-15-12-29(2)28-20(15)14-3-4-16-17(10-14)31-8-7-30-16/h3-4,9-10,12,25H,5-8,11H2,1-2H3
• InChIKey: MOOVSTVISNXCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.040638655
• LogD (pH = 7.4): 1.4532071
• Log P: 3.2410169
• 摩尔折射率: 119.6112 cm^3
• 极化性: 41.71602 Å^3
• 极化表面积: 74.09 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: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.75
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6