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

• ChemBase编号: 680381
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c([nH]nc1C)C)CCN(CCOc1c(C)cccc1)C
• Canonical SMILES: CN(CCc1c(C)n[nH]c1C)CCOc1ccccc1C
• InChI: InChI=1S/C17H25N3O/c1-13-7-5-6-8-17(13)21-12-11-20(4)10-9-16-14(2)18-19-15(16)3/h5-8H,9-12H2,1-4H3,(H,18,19)
• InChIKey: ZWLWGPHRPCTMFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.2787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06709808
• LogD (pH = 7.4): 1.6224557
• Log P: 2.9958904
• 摩尔折射率: 88.3777 cm^3
• 极化性: 33.36087 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.9
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7