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

• ChemBase编号: 532060
• 分子式: C17H28ClN5O
• 平均质量: 353.89012
• 单一同位素质量: 353.19823822
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c(n(nc1C)CC)C)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1Cl)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H28ClN5O/c1-7-23-14(4)15(12(2)20-23)10-22(8-9-24-6)11-16-13(3)19-21(5)17(16)18/h7-11H2,1-6H3
• InChIKey: NKOFFRQCUGTUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6864052
• LogD (pH = 7.4): 1.5496217
• Log P: 1.5860252
• 摩尔折射率: 121.9508 cm^3
• 极化性: 37.528397 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.6
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8