2-(2,4-dimethoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 657527
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(cn(nc1)C)CN(C(=O)Cc1c(cc(cc1)OC)OC)CC(C)C
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)11-22(13-15-10-20-21(3)12-15)19(23)8-16-6-7-17(24-4)9-18(16)25-5/h6-7,9-10,12,14H,8,11,13H2,1-5H3
• InChIKey: QGYDEMFUTORPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(2,4-dimethoxyphenyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.332617
• LogD (pH = 7.4): 2.3326964
• Log P: 2.3326974
• 摩尔折射率: 109.1678 cm^3
• 极化性: 37.622936 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: 2.23
• LOG S: -3.63
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8