N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 716328
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc(on1)c1ccccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-13-16(14(2)24(3)22-13)9-10-18(25)20-12-11-17-21-19(26-23-17)15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3,(H,20,25)
• InChIKey: JXLVPCNHTOKEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.346897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4394295
• LogD (pH = 7.4): 2.4419174
• Log P: 2.4419494
• 摩尔折射率: 121.8705 cm^3
• 极化性: 37.822636 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: 1.99
• LOG S: -3.48
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7