N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-3-methylbutanamide

• ChemBase编号: 747167
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(C(=O)NCc1c(C)n[nH]c1C)C(C)C
• InChI: InChI=1S/C13H22N4O2/c1-7(2)12(15-10(5)18)13(19)14-6-11-8(3)16-17-9(11)4/h7,12H,6H2,1-5H3,(H,14,19)(H,15,18)(H,16,17)
• InChIKey: CYHWGTPGIVYAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-3-methylbutanamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-3-methylbutanamide
• 别名: N~2~-acetyl-N~1~-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]valinamide

理论计算性质

JChem

• Acid pKa: 12.730564
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.098875016
• LogD (pH = 7.4): -0.096084945
• Log P: -0.09604744
• 摩尔折射率: 73.6968 cm^3
• 极化性: 27.836447 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 0.33
• LOG S: -2.73
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5