1,5-dimethyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 756446
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(nn(c(c1)C)C)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C12H18N4O3/c1-9-8-10(14-15(9)2)11(17)13-4-6-16-5-3-7-19-12(16)18/h8H,3-7H2,1-2H3,(H,13,17)
• InChIKey: QNXQHXPHIDQIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1,5-dimethyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.246566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18590552
• LogD (pH = 7.4): -0.18590143
• Log P: -0.18590133
• 摩尔折射率: 80.5245 cm^3
• 极化性: 25.833961 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -3.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4