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

• ChemBase编号: 728980
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(noc1CN(C(=O)c1ccc(n2nccc2)cc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cccn1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O2/c1-24(13-17-22-18(23-27-17)16-5-2-3-10-20-16)19(26)14-6-8-15(9-7-14)25-12-4-11-21-25/h2-12H,13H2,1H3
• InChIKey: LXERVXKEYKGEHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4376407
• LogD (pH = 7.4): 2.4376972
• Log P: 2.437698
• 摩尔折射率: 110.7294 cm^3
• 极化性: 38.01799 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.05
• LOG S: -2.72
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5