N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 544884
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(cnn1CCCC)C)NC(=O)CCCc1nc(no1)c1c(C)cccc1
• Canonical SMILES: CCCCn1ncc(c1NC(=O)CCCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C21H27N5O2/c1-4-5-13-26-21(16(3)14-22-26)23-18(27)11-8-12-19-24-20(25-28-19)17-10-7-6-9-15(17)2/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,23,27)
• InChIKey: UIMXSPGPDZFMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.165619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6430936
• LogD (pH = 7.4): 4.6431594
• Log P: 4.6431603
• 摩尔折射率: 132.4102 cm^3
• 极化性: 41.496758 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.36
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9