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

• ChemBase编号: 397501
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H16N6O2/c1-12(19-23-17(25-27-19)15-3-2-9-20-11-15)22-18(26)14-6-4-13(5-7-14)16-8-10-21-24-16/h2-12H,1H3,(H,21,24)(H,22,26)
• InChIKey: KEVGCMIVJRHMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 4-(1H-pyrazol-3-yl)-N-{1-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.118264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6904757
• LogD (pH = 7.4): 2.6963232
• Log P: 2.6963985
• 摩尔折射率: 110.7885 cm^3
• 极化性: 38.683304 Å^3
• 极化表面积: 109.59 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: 2
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5