{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine

• ChemBase编号: 545745
• 分子式: C23H20F2N6S
• 平均质量: 450.5069064
• 单一同位素质量: 450.14382211
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1c(nn(c1)c1c(cc(cc1)F)F)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C23H20F2N6S/c1-14-5-3-4-6-19(14)22-16(12-30(29-22)21-8-7-17(24)9-20(21)25)10-26-11-18-13-31-23(27-18)32-15(2)28-31/h3-9,12-13,26H,10-11H2,1-2H3
• InChIKey: GXACKBOZMKMRAB-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}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0343037
• LogD (pH = 7.4): 4.7202206
• Log P: 5.187775
• 摩尔折射率: 141.9881 cm^3
• 极化性: 46.75605 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.36
• LOG S: -7.04
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6