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

• ChemBase编号: 581131
• 分子式: C17H20FN5S
• 平均质量: 345.4376032
• 单一同位素质量: 345.14234489
• SMILES: c1(ncc(s1)CN(Cc1cn(nc1)c1ccc(cc1)F)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(s1)N(C)C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN5S/c1-21(2)17-19-9-16(24-17)12-22(3)10-13-8-20-23(11-13)15-6-4-14(18)5-7-15/h4-9,11H,10,12H2,1-3H3
• InChIKey: DKPIPZGKQSLCOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8277597
• LogD (pH = 7.4): 3.2684417
• Log P: 3.451162
• 摩尔折射率: 96.6858 cm^3
• 极化性: 36.2935 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.52
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6