N-ethyl-3-methyl-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 122292
• 分子式: C10H17N3O
• 平均质量: 195.26148
• 单一同位素质量: 195.13716218
• SMILES: c1(n(nc(c1)C)CCC)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cc(nn1CCC)C
• InChI: InChI=1S/C10H17N3O/c1-4-6-13-9(7-8(3)12-13)10(14)11-5-2/h7H,4-6H2,1-3H3,(H,11,14)
• InChIKey: AEHTVLXFJIWWFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216645
• PubChem CID: 16394862

理论计算性质

• Acid pKa: 14.444119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7628154
• LogD (pH = 7.4): 0.76293033
• Log P: 0.7629318
• 摩尔折射率: 67.4267 cm^3
• 极化性: 20.874342 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true