{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 464493
• 分子式: C16H17FN4S
• 平均质量: 316.3963832
• 单一同位素质量: 316.11579578
• SMILES: n1c(csc1CN(Cc1nc(c[nH]1)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4S/c1-11-7-18-15(19-11)8-21(2)9-16-20-14(10-22-16)12-3-5-13(17)6-4-12/h3-7,10H,8-9H2,1-2H3,(H,18,19)
• InChIKey: SOZHBYNZJKLBCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0105505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8975555
• LogD (pH = 7.4): 2.6084979
• Log P: 2.632919
• 摩尔折射率: 85.6026 cm^3
• 极化性: 33.919426 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5