N-{2-[4-(dimethylamino)phenyl]ethyl}-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 630895
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H24N4O/c1-5-15-12(2)16(20-19-15)17(22)18-11-10-13-6-8-14(9-7-13)21(3)4/h6-9H,5,10-11H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: JKYOGQHWCXEMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.819554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.636989
• LogD (pH = 7.4): 2.7368035
• Log P: 2.7382529
• 摩尔折射率: 91.6538 cm^3
• 极化性: 33.440838 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.1
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6