N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 854356
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(CC(=O)N(Cc2cnccc2)CCCC)c([nH]nc1C)C
• Canonical SMILES: CCCCN(C(=O)Cc1c(C)n[nH]c1C)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O/c1-4-5-9-21(12-15-7-6-8-18-11-15)17(22)10-16-13(2)19-20-14(16)3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,19,20)
• InChIKey: FLFXOIGBIINJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.111212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6418658
• LogD (pH = 7.4): 1.7161703
• Log P: 1.7172188
• 摩尔折射率: 88.7391 cm^3
• 极化性: 33.447437 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7