N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3,3-diethylpyrrolidine-1-carboxamide

• ChemBase编号: 648435
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1CC(CC1)(CC)CC
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCC(C1)(CC)CC
• InChI: InChI=1S/C14H26N6O/c1-4-7-9-20-12(16-17-18-20)15-13(21)19-10-8-14(5-2,6-3)11-19/h4-11H2,1-3H3,(H,15,16,18,21)
• InChIKey: NNEFKTJBWUZLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3,3-diethylpyrrolidine-1-carboxamide
• IUPAC传统名: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-3,3-diethylpyrrolidine-1-carboxamide
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-3,3-diethylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.753983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7500563
• LogD (pH = 7.4): 2.732434
• Log P: 2.750286
• 摩尔折射率: 95.8273 cm^3
• 极化性: 30.897383 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6