N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 581407
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCC(CN(C)C)(C)C)cccc1
• Canonical SMILES: CN(CC(CNC(=O)c1ccccc1c1nnn[nH]1)(C)C)C
• InChI: InChI=1S/C15H22N6O/c1-15(2,10-21(3)4)9-16-14(22)12-8-6-5-7-11(12)13-17-19-20-18-13/h5-8H,9-10H2,1-4H3,(H,16,22)(H,17,18,19,20)
• InChIKey: UECHTAMNSHWKOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.134232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6520525
• LogD (pH = 7.4): -0.62689763
• Log P: -0.63188165
• 摩尔折射率: 99.0391 cm^3
• 极化性: 32.919365 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.79
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6