2-{1-benzyl-5-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 621671
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1c(nn(c1CCn1nnnc1C)Cc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCn1nnnc1C)Cc1ccccc1
• InChI: InChI=1S/C15H18N8O/c1-11-18-20-21-22(11)8-7-15-17-14(9-13(16)24)19-23(15)10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H2,16,24)
• InChIKey: RSFVHOACKYJHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-benzyl-5-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-benzyl-5-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-benzyl-5-[2-(5-methyl-1H-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.352714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5859664
• LogD (pH = 7.4): 0.5861057
• Log P: 0.5861075
• 摩尔折射率: 112.0951 cm^3
• 极化性: 32.5078 Å^3
• 极化表面积: 117.4 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: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.33
• 极化表面积: 117.4 Å^2
• 可自由旋转的化学键: 7