N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide

• ChemBase编号: 441405
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: n1c2c([nH]c1CNC(=O)Cc1nnn[nH]1)ccc(c2C)C
• Canonical SMILES: O=C(Cc1nnn[nH]1)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C13H15N7O/c1-7-3-4-9-13(8(7)2)16-11(15-9)6-14-12(21)5-10-17-19-20-18-10/h3-4H,5-6H2,1-2H3,(H,14,21)(H,15,16)(H,17,18,19,20)
• InChIKey: MMTGITFYTQOWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(1H-tetrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 3.2492657
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1980019
• LogD (pH = 7.4): -0.84909815
• Log P: -1.3827914
• 摩尔折射率: 78.7548 cm^3
• 极化性: 29.572784 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.75
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4