{2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenoxy]ethyl}dimethylamine

• ChemBase编号: 392384
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(c([nH]nc1C)C)c1c(OCCN(C)C)cccc1
• Canonical SMILES: CN(CCOc1ccccc1c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H21N3O/c1-11-15(12(2)17-16-11)13-7-5-6-8-14(13)19-10-9-18(3)4/h5-8H,9-10H2,1-4H3,(H,16,17)
• InChIKey: KVLUAPHDORXITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenoxy]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenoxy]ethyl}dimethylamine
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenoxy]-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 15.027221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93205523
• LogD (pH = 7.4): 0.7659145
• Log P: 2.11656
• 摩尔折射率: 79.1051 cm^3
• 极化性: 31.220644 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.41
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5