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

• ChemBase编号: 681735
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)Cn1nc(c(c1C)C)C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-9(2)7-14-18-16(23-20-14)12(5)17-15(22)8-21-13(6)10(3)11(4)19-21/h9,12H,7-8H2,1-6H3,(H,17,22)
• InChIKey: YVYIIOIPSQGMLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.2671392
• 摩尔折射率: 99.9978 cm^3
• 极化性: 33.02954 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.114609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.264891
• LogD (pH = 7.4): 2.267103

Provided by Chembridge

• Log P: 2.17
• LOG S: -3.38
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1