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

• ChemBase编号: 414613
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCN1C(=O)OCCC1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCN1CCCOC1=O)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-2-20-13-5-4-11(10-12(13)14(18-20)15(21)22)17-6-8-19-7-3-9-24-16(19)23/h11,17H,2-10H2,1H3,(H,21,22)
• InChIKey: ZXHODIVHHWHHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[2-(2-oxo-1,3-oxazinan-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-oxazinan-3-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[2-(2-oxo-1,3-oxazinan-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): -1.762788
• LogD (pH = 7.4): -1.7659153
• Log P: -1.7620456
• 摩尔折射率: 99.0198 cm^3
• 极化性: 33.405945 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: 0.24
• LOG S: -3.17
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6