N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 634248
• 分子式: C10H15N7O2
• 平均质量: 265.2718
• 单一同位素质量: 265.12872276
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCCn1ncnc1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)CCCn1cncn1
• InChI: InChI=1S/C10H15N7O2/c1-7(9-14-10(19)16-15-9)13-8(18)3-2-4-17-6-11-5-12-17/h5-7H,2-4H2,1H3,(H,13,18)(H2,14,15,16,19)
• InChIKey: PRDOYRVADMDRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 8.382638
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1555593
• LogD (pH = 7.4): -1.1944063
• Log P: -1.1547883
• 摩尔折射率: 77.4938 cm^3
• 极化性: 24.70324 Å^3
• 极化表面积: 113.3 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: 5
• 质子供体: 3
• Log P: -2.87
• LOG S: 0.01
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 6