1-ethyl-N-(2-hydroxyethyl)-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 822825
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cc(nn1CC)CC(C)C)C
• InChI: InChI=1S/C13H23N3O2/c1-5-16-12(13(18)15(4)6-7-17)9-11(14-16)8-10(2)3/h9-10,17H,5-8H2,1-4H3
• InChIKey: YUQDRMUJXWUBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxyethyl)-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-hydroxyethyl)-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-(2-hydroxyethyl)-3-isobutyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84921974
• LogD (pH = 7.4): 0.8492981
• Log P: 0.84929913
• 摩尔折射率: 83.1196 cm^3
• 极化性: 27.026188 Å^3
• 极化表面积: 58.36 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: -0.04
• LOG S: -2.32
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6