N,3-dimethyl-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 122246
• 分子式: C9H15N3O
• 平均质量: 181.2349
• 单一同位素质量: 181.12151212
• SMILES: c1(n(nc(c1)C)CCC)C(=O)NC
• Canonical SMILES: CCCn1nc(cc1C(=O)NC)C
• InChI: InChI=1S/C9H15N3O/c1-4-5-12-8(9(13)10-3)6-7(2)11-12/h6H,4-5H2,1-3H3,(H,10,13)
• InChIKey: HOFVCRLVLSTLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,5-dimethyl-2-propylpyrazole-3-carboxamide
• 别名: N,3-dimethyl-1-propyl-1H-pyrazole-5-carboxamide

登记号

• PubChem SID: 162216599
• PubChem CID: 16394847

理论计算性质

• Acid pKa: 14.338912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.40600687
• LogD (pH = 7.4): 0.40612236
• Log P: 0.40612388
• 摩尔折射率: 62.6781 cm^3
• 极化性: 19.038986 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true