N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 421685
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(N(C(=O)COc2c(c(ccc2C)C)C)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C19H27N3O2/c1-11-8-9-12(2)19(13(11)3)24-10-17(23)22(7)16(6)18-14(4)20-21-15(18)5/h8-9,16H,10H2,1-7H3,(H,20,21)
• InChIKey: ALFQYQDHFRTJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.999683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2476852
• LogD (pH = 7.4): 3.250361
• Log P: 3.250395
• 摩尔折射率: 97.805 cm^3
• 极化性: 36.636963 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.38
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5