{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl})amine

• ChemBase编号: 539888
• 分子式: C22H19F3N4S
• 平均质量: 428.4732696
• 单一同位素质量: 428.12825229
• SMILES: n1(c(c(cn1)C(NCc1nc(cs1)c1ccc(cc1)F)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C22H19F3N4S/c1-13(18-10-27-29(14(18)2)21-8-7-17(24)9-19(21)25)26-11-22-28-20(12-30-22)15-3-5-16(23)6-4-15/h3-10,12-13,26H,11H2,1-2H3
• InChIKey: PIHSZZXCLPKKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.448315
• LogD (pH = 7.4): 4.9362116
• Log P: 5.1511636
• 摩尔折射率: 111.7976 cm^3
• 极化性: 43.51291 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: 4.62
• LOG S: -7.07
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6