N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 770705
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)COc1c(C)ccc(c1C)C)Cc1[nH]ncc1
• InChI: InChI=1S/C16H21N3O2/c1-11-5-6-12(2)16(13(11)3)21-10-15(20)19(4)9-14-7-8-17-18-14/h5-8H,9-10H2,1-4H3,(H,17,18)
• InChIKey: IAYICQLNDOXCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-methyl-N-(2H-pyrazol-3-ylmethyl)-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.974227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4227443
• LogD (pH = 7.4): 2.4228868
• Log P: 2.4228897
• 摩尔折射率: 83.5225 cm^3
• 极化性: 31.274488 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: 2.5
• LOG S: -3.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5