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

• ChemBase编号: 379098
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: n1c(noc1CN(C(=O)c1ccc(c2nc[nH]n2)cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N7O2/c1-25(10-15-22-17(24-27-15)14-3-2-8-19-9-14)18(26)13-6-4-12(5-7-13)16-20-11-21-23-16/h2-9,11H,10H2,1H3,(H,20,21,23)
• InChIKey: YFAGURJKUPEQFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.439985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0452065
• LogD (pH = 7.4): 2.047131
• Log P: 2.0510745
• 摩尔折射率: 121.0123 cm^3
• 极化性: 37.147667 Å^3
• 极化表面积: 113.69 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: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.1
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 5