potassium 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate hydrate

• ChemBase编号: 310216
• 分子式: C8H12KN3O3
• 平均质量: 237.29748
• 单一同位素质量: 237.05157294
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)[O-].[K+].O
• Canonical SMILES: [O-]C(=O)c1nnc2n1CCCCC2.O.[K+]
• InChI: InChI=1S/C8H11N3O2.K.H2O/c12-8(13)7-10-9-6-4-2-1-3-5-11(6)7;;/h1-5H2,(H,12,13);;1H2/q;+1;/p-1
• InChIKey: KLWDUSTXTAUJCT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate hydrate
• IUPAC传统名: potassium 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate hydrate
• 别名: potassium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate hydrate

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9801371
• LogD (pH = 7.4): -3.0693698
• Log P: 0.22952127
• 摩尔折射率: 58.2342 cm^3
• 极化性: 16.92333 Å^3
• 极化表面积: 70.84 Å^2