N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 471861
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)CCc1nc(no1)c1cc(ccc1)C
• Canonical SMILES: CCC(n1nccc1NC(=O)CCc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-4-14(3)24-16(10-11-20-24)21-17(25)8-9-18-22-19(23-26-18)15-7-5-6-13(2)12-15/h5-7,10-12,14H,4,8-9H2,1-3H3,(H,21,25)
• InChIKey: FWNIAJILVJBUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.517409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7132945
• LogD (pH = 7.4): 3.7133684
• Log P: 3.7133696
• 摩尔折射率: 122.5858 cm^3
• 极化性: 37.89386 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.22
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7