ethyl 1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 766007
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: c1(n(ccn1)CCCc1nnn[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C10H14N6O2/c1-2-18-10(17)9-11-5-7-16(9)6-3-4-8-12-14-15-13-8/h5,7H,2-4,6H2,1H3,(H,12,13,14,15)
• InChIKey: LBOWGCCYJARXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]imidazole-2-carboxylate
• 别名: ethyl 1-[3-(1H-tetrazol-5-yl)propyl]-1H-imidazole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 5.0691047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34609783
• LogD (pH = 7.4): -1.3426614
• Log P: 0.10774916
• 摩尔折射率: 65.8152 cm^3
• 极化性: 23.574442 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.37
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7