N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 664597
• 分子式: C13H20N8O2
• 平均质量: 320.3503
• 单一同位素质量: 320.17092192
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C13H20N8O2/c1-3-4-8-21-12(15-18-19-21)14-13(22)20-7-5-6-10(20)11-9(2)16-23-17-11/h10H,3-8H2,1-2H3,(H,14,15,19,22)
• InChIKey: OPLPZJSPTGKKKX-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)-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.735156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85605186
• LogD (pH = 7.4): 0.8376673
• Log P: 0.8562919
• 摩尔折射率: 96.5534 cm^3
• 极化性: 30.15189 Å^3
• 极化表面积: 114.86 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: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.55
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 5