2-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 816778
• 分子式: C13H23ClN4O
• 平均质量: 286.80092
• 单一同位素质量: 286.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: CCc1nn(c(c1CN(C(C(=O)N(C)C)C)C)Cl)C
• InChI: InChI=1S/C13H23ClN4O/c1-7-11-10(12(14)18(6)15-11)8-17(5)9(2)13(19)16(3)4/h9H,7-8H2,1-6H3
• InChIKey: JVWUOHRBEIGEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: N~2~-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63847697
• LogD (pH = 7.4): 1.1672359
• Log P: 1.180621
• 摩尔折射率: 89.7225 cm^3
• 极化性: 30.048998 Å^3
• 极化表面积: 41.37 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: 1.51
• LOG S: -2.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5