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

• ChemBase编号: 485842
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nnn[nH]1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H21N7O/c1-17(2,3)14-9-11(18-19-14)10-24(4)16(25)13-8-6-5-7-12(13)15-20-22-23-21-15/h5-9H,10H2,1-4H3,(H,18,19)(H,20,21,22,23)
• InChIKey: JMXHUDFONJCAPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.135564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2418187
• LogD (pH = 7.4): 0.82889014
• Log P: 2.2593956
• 摩尔折射率: 108.7634 cm^3
• 极化性: 35.87931 Å^3
• 极化表面积: 103.45 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: 2
• Log P: 0.87
• LOG S: -2.42
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 5