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

• ChemBase编号: 364277
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(c(n(nc1C)C)Cl)CN(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C17H24ClN3O2/c1-5-22-15-8-6-7-9-16(15)23-11-10-20(3)12-14-13(2)19-21(4)17(14)18/h6-9H,5,10-12H2,1-4H3
• InChIKey: ZIMYNSPMELHREY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2126977
• LogD (pH = 7.4): 2.5143251
• Log P: 2.6361144
• 摩尔折射率: 104.6655 cm^3
• 极化性: 36.089634 Å^3
• 极化表面积: 39.52 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: 3.55
• LOG S: -3.69
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8