2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 674056
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(CC(=O)N(Cc2c(C)cccc2)CC2OCCC2)c([nH]nc1C)C
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N3O2/c1-14-7-4-5-8-17(14)12-23(13-18-9-6-10-25-18)20(24)11-19-15(2)21-22-16(19)3/h4-5,7-8,18H,6,9-13H2,1-3H3,(H,21,22)
• InChIKey: WEGFGNFJGUVCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.111211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5399241
• LogD (pH = 7.4): 2.5429637
• Log P: 2.5430026
• 摩尔折射率: 100.3183 cm^3
• 极化性: 37.91697 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.31
• LOG S: -3.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6