[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 620744
• 分子式: C13H19ClN4S
• 平均质量: 298.83476
• 单一同位素质量: 298.10189531
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1nc(cs1)C)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1scc(n1)C)C)Cl)C
• InChI: InChI=1S/C13H19ClN4S/c1-5-11-10(13(14)18(4)16-11)6-17(3)7-12-15-9(2)8-19-12/h8H,5-7H2,1-4H3
• InChIKey: PIABRDJRFIAWER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7177829
• LogD (pH = 7.4): 2.074164
• Log P: 2.0812664
• 摩尔折射率: 91.2679 cm^3
• 极化性: 30.606766 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: 3.47
• LOG S: -3.33
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5