2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 734662
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C13H20N6O/c1-4-10(13-15-6-9(3)16-13)17-12(20)7-19-11(14)5-8(2)18-19/h5-6,10H,4,7,14H2,1-3H3,(H,15,16)(H,17,20)
• InChIKey: HVEBRZZGARITSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.605607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.01387
• LogD (pH = 7.4): -0.42731395
• Log P: -0.4106158
• 摩尔折射率: 86.8139 cm^3
• 极化性: 28.649971 Å^3
• 极化表面积: 101.62 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: 0.08
• LOG S: -2.59
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5