N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 715737
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1([nH]nc(c1C)CC)C(=O)Nc1c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1[nH]nc(c1C)CC)C
• InChI: InChI=1S/C15H23N5O/c1-5-7-8-20-14(10(3)9-16-20)17-15(21)13-11(4)12(6-2)18-19-13/h9H,5-8H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: YWAIBNNSJTXMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.436815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9889803
• LogD (pH = 7.4): 2.988724
• Log P: 2.9891145
• 摩尔折射率: 96.4875 cm^3
• 极化性: 30.992224 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.1
• LOG S: -3.1
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6