N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 795639
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(NC(=O)C(N2CCCC2)C)c(cnn1CC)C
• Canonical SMILES: CCn1ncc(c1NC(=O)C(N1CCCC1)C)C
• InChI: InChI=1S/C13H22N4O/c1-4-17-12(10(2)9-14-17)15-13(18)11(3)16-7-5-6-8-16/h9,11H,4-8H2,1-3H3,(H,15,18)
• InChIKey: HROXVPUTOZQUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(2-ethyl-4-methylpyrazol-3-yl)-2-(pyrrolidin-1-yl)propanamide
• 别名: N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)-2-(1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.641403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32019055
• LogD (pH = 7.4): 1.2168357
• Log P: 1.4643968
• 摩尔折射率: 84.3314 cm^3
• 极化性: 27.393288 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.93
• LOG S: -1.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4