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

• ChemBase编号: 474292
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: n1c(noc1CCC(=O)NCc1c(n2ncnc2)nccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1cccnc1n1cncn1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N7O2/c27-16(8-9-17-24-18(25-28-17)14-5-2-1-3-6-14)22-11-15-7-4-10-21-19(15)26-13-20-12-23-26/h1-7,10,12-13H,8-9,11H2,(H,22,27)
• InChIKey: SBZRDEPYZBMUJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9526671
• LogD (pH = 7.4): 1.9527563
• Log P: 1.9527575
• 摩尔折射率: 114.4431 cm^3
• 极化性: 38.531418 Å^3
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.56
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 7