N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 755561
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1c(n[nH]c1CNC(=O)CCCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(NCc1[nH]nc(n1)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C15H17N7O/c23-14(7-4-8-22-11-16-10-18-22)17-9-13-19-15(21-20-13)12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,7-9H2,(H,17,23)(H,19,20,21)
• InChIKey: FEEIOGLMIRDDRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.05123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90347046
• LogD (pH = 7.4): 0.8201154
• Log P: 0.9049122
• 摩尔折射率: 108.6056 cm^3
• 极化性: 32.47559 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.81
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7