2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropanamide

• ChemBase编号: 739934
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1(C(C(=O)N(CCOc2c(OCC)cccc2)C)C)nc(cc1C)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)C(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-6-24-17-9-7-8-10-18(17)25-12-11-21(5)19(23)16(4)22-15(3)13-14(2)20-22/h7-10,13,16H,6,11-12H2,1-5H3
• InChIKey: IVTKGTKIBRQYPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2600257
• LogD (pH = 7.4): 2.262351
• Log P: 2.2623808
• 摩尔折射率: 108.6607 cm^3
• 极化性: 37.5528 Å^3
• 极化表面积: 56.59 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: 3.26
• LOG S: -4.51
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8