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

• ChemBase编号: 571133
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)Cc1c(O)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1ccccc1O)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H27N3O3/c1-5-22-15(3)17(14(2)20-22)13-21(10-11-25-4)19(24)12-16-8-6-7-9-18(16)23/h6-9,23H,5,10-13H2,1-4H3
• InChIKey: RXCSOGHZZUDFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7389262
• LogD (pH = 7.4): 1.7353361
• Log P: 1.7409354
• 摩尔折射率: 110.0114 cm^3
• 极化性: 37.410946 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.36
• LOG S: -2.3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8