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

• ChemBase编号: 375418
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n(nc1)CC)C)CN(C(=O)COc1c(c(ccc1C)C)C)C
• Canonical SMILES: CCn1ncc(c1C)CN(C(=O)COc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-7-22-16(5)17(10-20-22)11-21(6)18(23)12-24-19-14(3)9-8-13(2)15(19)4/h8-10H,7,11-12H2,1-6H3
• InChIKey: IXWNCJTYQDMYPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.572393
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1827097
• LogD (pH = 7.4): 3.1829312
• Log P: 3.182934
• 摩尔折射率: 108.7593 cm^3
• 极化性: 36.636677 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.39
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6