1-ethenyl-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 358706
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(C(=O)N(CCN2C(C)CCCC2)C)cn(nc1)C=C
• Canonical SMILES: C=Cn1ncc(c1)C(=O)N(CCN1CCCCC1C)C
• InChI: InChI=1S/C15H24N4O/c1-4-19-12-14(11-16-19)15(20)17(3)9-10-18-8-6-5-7-13(18)2/h4,11-13H,1,5-10H2,2-3H3
• InChIKey: DBEMXDYGWKPWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethenyl-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethenyl-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1-vinyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.418442
• LogD (pH = 7.4): 0.32545584
• Log P: 1.4893584
• 摩尔折射率: 92.1053 cm^3
• 极化性: 30.86077 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.09
• LOG S: -2.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5