N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylbutanediamide

• ChemBase编号: 468548
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CCC(=O)N(C)C
• Canonical SMILES: O=C(NCc1c(C)n[nH]c1C)CCC(=O)N(C)C
• InChI: InChI=1S/C12H20N4O2/c1-8-10(9(2)15-14-8)7-13-11(17)5-6-12(18)16(3)4/h5-7H2,1-4H3,(H,13,17)(H,14,15)
• InChIKey: MGMKFYUKPKLOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylbutanediamide
• IUPAC传统名: N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylsuccinamide
• 别名: N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.896718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.98457897
• LogD (pH = 7.4): -0.98178715
• Log P: -0.9817514
• 摩尔折射率: 69.9127 cm^3
• 极化性: 26.003527 Å^3
• 极化表面积: 78.09 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: 2
• Log P: -0.89
• LOG S: -1.59
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5