N,6,6-trimethyl-5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]thiomorpholine-3-carboxamide

• ChemBase编号: 511320
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: N1C(C(=O)N(CCn2nccc2)C)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N(CCn1cccn1)C
• InChI: InChI=1S/C13H20N4O2S/c1-13(2)12(19)15-10(9-20-13)11(18)16(3)7-8-17-6-4-5-14-17/h4-6,10H,7-9H2,1-3H3,(H,15,19)
• InChIKey: ZRPDPJVVKKBGHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6,6-trimethyl-5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]thiomorpholine-3-carboxamide
• IUPAC传统名: N,6,6-trimethyl-5-oxo-N-[2-(pyrazol-1-yl)ethyl]thiomorpholine-3-carboxamide
• 别名: N,6,6-trimethyl-5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.010683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06292166
• LogD (pH = 7.4): -0.06288379
• Log P: -0.06278782
• 摩尔折射率: 89.7221 cm^3
• 极化性: 30.347565 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4