1-ethyl-5-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 493936
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCN1C(=O)OCC1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCN1CCOC1=O)C(=O)O
• InChI: InChI=1S/C15H22N4O4/c1-2-19-12-4-3-10(9-11(12)13(17-19)14(20)21)16-5-6-18-7-8-23-15(18)22/h10,16H,2-9H2,1H3,(H,20,21)
• InChIKey: XXGQOASINNCMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0453463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8227478
• LogD (pH = 7.4): -1.8258756
• Log P: -1.8220054
• 摩尔折射率: 94.1544 cm^3
• 极化性: 31.579582 Å^3
• 极化表面积: 96.69 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: 6
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.73
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6