2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 642528
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1nonc1C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1nonc1C)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H21N5O2/c1-13(23-21(27)11-19-14(2)24-28-25-19)18-12-22-26(15(18)3)20-10-6-8-16-7-4-5-9-17(16)20/h4-10,12-13H,11H2,1-3H3,(H,23,27)
• InChIKey: SJXSZUGDFDJQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.930046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5496051
• LogD (pH = 7.4): 2.549697
• Log P: 2.549698
• 摩尔折射率: 107.6676 cm^3
• 极化性: 41.709312 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.17
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5