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

• ChemBase编号: 723020
• 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(c2n[nH]cc2)cc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H16N6O2/c1-25(12-17-22-18(24-27-17)14-6-9-20-10-7-14)19(26)15-4-2-13(3-5-15)16-8-11-21-23-16/h2-11H,12H2,1H3,(H,21,23)
• InChIKey: HFWPFNMLILAWTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.406792
• LogD (pH = 7.4): 2.4074807
• Log P: 2.4074895
• 摩尔折射率: 111.1913 cm^3
• 极化性: 38.681778 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 1.27
• LOG S: -2.91
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5