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

• ChemBase编号: 462103
• 分子式: C12H19N7O2
• 平均质量: 293.32496
• 单一同位素质量: 293.16002288
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1nc([nH]n1)N)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C12H19N7O2/c1-7(2)11-14-9(18-21-11)6-19(3)10(20)5-4-8-15-12(13)17-16-8/h7H,4-6H2,1-3H3,(H3,13,15,16,17)
• InChIKey: RRZNKXVRZFNWMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.91433376
• LogD (pH = 7.4): 0.9103756
• Log P: 0.94641316
• 摩尔折射率: 78.608 cm^3
• 极化性: 28.09002 Å^3
• 极化表面积: 126.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.74
• 极化表面积: 126.82 Å^2
• 可自由旋转的化学键: 6