2-(4-chloro-1H-pyrazol-1-yl)-N-(3-hydroxy-3-methylbutyl)-N-methylpropanamide

• ChemBase编号: 788670
• 分子式: C12H20ClN3O2
• 平均质量: 273.7591
• 单一同位素质量: 273.12440458
• SMILES: n1(C(C(=O)N(CCC(O)(C)C)C)C)ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)C(C(=O)N(CCC(O)(C)C)C)C
• InChI: InChI=1S/C12H20ClN3O2/c1-9(16-8-10(13)7-14-16)11(17)15(4)6-5-12(2,3)18/h7-9,18H,5-6H2,1-4H3
• InChIKey: WURZMJAMBWLXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-N-(3-hydroxy-3-methylbutyl)-N-methylpropanamide
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-N-(3-hydroxy-3-methylbutyl)-N-methylpropanamide
• 别名: 2-(4-chloro-1H-pyrazol-1-yl)-N-(3-hydroxy-3-methylbutyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.354322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75930554
• LogD (pH = 7.4): 0.75931686
• Log P: 0.75931704
• 摩尔折射率: 82.175 cm^3
• 极化性: 27.492365 Å^3
• 极化表面积: 58.36 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: 0.92
• LOG S: -1.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5