5-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 748733
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCC2)NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C16H19N3O2/c1-10(17-16(21)14-9-15(20)19-18-14)12-7-6-11-4-2-3-5-13(11)8-12/h6-10H,2-5H2,1H3,(H,17,21)(H2,18,19,20)
• InChIKey: NUQOKBVOVWUWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2-dihydropyrazole-3-carboxamide
• 别名: 5-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.957404
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2608327
• LogD (pH = 7.4): 0.6302635
• Log P: 1.8308328
• 摩尔折射率: 92.1794 cm^3
• 极化性: 30.443886 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.34
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3