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

• ChemBase编号: 533367
• 分子式: C16H17FN4S
• 平均质量: 316.3963832
• 单一同位素质量: 316.11579578
• SMILES: n1c(csc1CN(Cc1cn(nc1)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1scc(n1)c1ccc(cc1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C16H17FN4S/c1-20(8-12-7-18-21(2)9-12)10-16-19-15(11-22-16)13-3-5-14(17)6-4-13/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: WUOMWNWKTDVTKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8786467
• LogD (pH = 7.4): 2.9159126
• Log P: 2.9747126
• 摩尔折射率: 97.6327 cm^3
• 极化性: 33.907017 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.81
• LOG S: -2.9
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5