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

• ChemBase编号: 583465
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: n1c(onc1C(C)C)C(NC(=O)CN1N=C(CC1)C)C
• Canonical SMILES: O=C(NC(c1onc(n1)C(C)C)C)CN1CCC(=N1)C
• InChI: InChI=1S/C13H21N5O2/c1-8(2)12-15-13(20-17-12)10(4)14-11(19)7-18-6-5-9(3)16-18/h8,10H,5-7H2,1-4H3,(H,14,19)
• InChIKey: JKXPEXDUXLGAMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1778858
• LogD (pH = 7.4): 1.1787145
• Log P: 1.1787325
• 摩尔折射率: 75.1645 cm^3
• 极化性: 28.30474 Å^3
• 极化表面积: 83.62 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: -1.33
• LOG S: -1.41
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5