N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide

• ChemBase编号: 474873
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C14H15N7O/c1-20(9-12-15-7-8-16-12)13(22)10-21-18-14(17-19-21)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,15,16)
• InChIKey: VUPNOPPHZUHTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.607352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46829075
• LogD (pH = 7.4): 1.1027155
• Log P: 1.127944
• 摩尔折射率: 103.2308 cm^3
• 极化性: 30.658903 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.74
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5