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

• ChemBase编号: 491770
• 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(n2cnnc2)cc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H15N7O2/c1-24(10-16-22-17(23-27-16)13-6-8-19-9-7-13)18(26)14-2-4-15(5-3-14)25-11-20-21-12-25/h2-9,11-12H,10H2,1H3
• InChIKey: SJUBTBGYABEPLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.64542735
• LogD (pH = 7.4): 0.6461035
• Log P: 0.64611214
• 摩尔折射率: 120.9043 cm^3
• 极化性: 37.151047 Å^3
• 极化表面积: 102.83 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: 0
• Log P: 0.48
• LOG S: -2.25
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5