{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]amine

• ChemBase编号: 346349
• 分子式: C24H24F2N4S
• 平均质量: 438.5359664
• 单一同位素质量: 438.16897423
• SMILES: n1(nc(c(c1)CNC(c1nc(sc1C)C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNC(c1nc(sc1C)C)C
• InChI: InChI=1S/C24H24F2N4S/c1-14-7-5-6-8-20(14)24-18(12-27-15(2)23-16(3)31-17(4)28-23)13-30(29-24)22-10-9-19(25)11-21(22)26/h5-11,13,15,27H,12H2,1-4H3
• InChIKey: TVCGGJHUWFVWQL-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}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0969024
• LogD (pH = 7.4): 5.783148
• Log P: 6.251742
• 摩尔折射率: 121.1956 cm^3
• 极化性: 47.35303 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.96
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6