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

• ChemBase编号: 826839
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1(c(cc(n1)C)CNC(=O)c1c(c2nnn[nH]2)cccc1)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C14H15N7O/c1-9-7-10(21(2)18-9)8-15-14(22)12-6-4-3-5-11(12)13-16-19-20-17-13/h3-7H,8H2,1-2H3,(H,15,22)(H,16,17,19,20)
• InChIKey: VSDVRMVEADHYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1375756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6572894
• LogD (pH = 7.4): -1.0706295
• Log P: 0.30228683
• 摩尔折射率: 105.3803 cm^3
• 极化性: 30.293022 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.23
• LOG S: -2.88
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4