2-(5-methyl-1H-pyrazol-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase编号: 431406
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1(CC(=O)NC(Cc2[nH]nc(c2)C)C)nccc1C
• Canonical SMILES: CC(NC(=O)Cn1nccc1C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C13H19N5O/c1-9(6-12-7-10(2)16-17-12)15-13(19)8-18-11(3)4-5-14-18/h4-5,7,9H,6,8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: SXXXHKQPVVJPRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.05029916
• LogD (pH = 7.4): 0.051926326
• Log P: 0.051947124
• 摩尔折射率: 84.9678 cm^3
• 极化性: 27.493454 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.626621
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 0.58
• LOG S: -1.6
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2