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

• ChemBase编号: 480419
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(onc1CCNC(=O)c1cc(n2nccc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c26-19(16-8-4-9-17(14-16)25-13-5-11-22-25)21-12-10-18-23-20(27-24-18)15-6-2-1-3-7-15/h1-9,11,13-14H,10,12H2,(H,21,26)
• InChIKey: SZXMUINOFJEKIT-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-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(pyrazol-1-yl)benzamide
• 别名: N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.168322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2394881
• LogD (pH = 7.4): 3.2395446
• Log P: 3.2395456
• 摩尔折射率: 112.9352 cm^3
• 极化性: 38.900486 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.22
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6