{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[3-(dimethylamino)propyl]amine

• ChemBase编号: 606194
• 分子式: C22H26F2N4
• 平均质量: 384.4654464
• 单一同位素质量: 384.21255329
• SMILES: n1(nc(c(c1)CNCCCN(C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(CCCNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C22H26F2N4/c1-16-7-4-5-8-19(16)22-17(14-25-11-6-12-27(2)3)15-28(26-22)21-10-9-18(23)13-20(21)24/h4-5,7-10,13,15,25H,6,11-12,14H2,1-3H3
• InChIKey: AFVLYIBFUZRPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[3-(dimethylamino)propyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[3-(dimethylamino)propyl]amine
• 别名: N'-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77970403
• LogD (pH = 7.4): 1.6522719
• Log P: 4.5279183
• 摩尔折射率: 110.7904 cm^3
• 极化性: 43.529137 Å^3
• 极化表面积: 33.09 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: 4.78
• LOG S: -4.6
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7