N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N,3-dimethylbenzamide

• ChemBase编号: 656503
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)c(c(ccc1)C)O
• Canonical SMILES: CN(C(=O)c1cccc(c1O)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N3O2/c1-10-6-5-7-14(15(10)20)16(21)19(4)9-8-13-11(2)17-18-12(13)3/h5-7,20H,8-9H2,1-4H3,(H,17,18)
• InChIKey: QLWBOKMYEKXYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N,3-dimethylbenzamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N,3-dimethylbenzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N,3-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 8.554332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7755709
• LogD (pH = 7.4): 2.7500858
• Log P: 2.779344
• 摩尔折射率: 84.7481 cm^3
• 极化性: 30.984196 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.52
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4