5-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 426823
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(C(=O)NC(c2cn(nc2)C)CC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C15H23N5O/c1-5-7-20-11(3)13(9-17-20)15(21)18-14(6-2)12-8-16-19(4)10-12/h8-10,14H,5-7H2,1-4H3,(H,18,21)
• InChIKey: UWMXBHTWJFIBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(1-methylpyrazol-4-yl)propyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.74674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6456238
• LogD (pH = 7.4): 1.6457428
• Log P: 1.6457444
• 摩尔折射率: 105.8176 cm^3
• 极化性: 30.878853 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.74
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6