1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)azocane

• ChemBase编号: 470907
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCCCCCC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C14H23N3O/c1-3-12-11(2)13(16-15-12)14(18)17-9-7-5-4-6-8-10-17/h3-10H2,1-2H3,(H,15,16)
• InChIKey: QNDWGFRXWFRRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)azocane
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)azocane
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]azocane

理论计算性质

JChem

• Acid pKa: 11.712158
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5801404
• LogD (pH = 7.4): 2.5802321
• Log P: 2.5802543
• 摩尔折射率: 74.0983 cm^3
• 极化性: 27.506714 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2