N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)thiomorpholine-4-carboxamide

• ChemBase编号: 584606
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N1CCSCC1
• Canonical SMILES: COc1nn(c(c1NC(=O)N1CCSCC1)C)C
• InChI: InChI=1S/C11H18N4O2S/c1-8-9(10(17-3)13-14(8)2)12-11(16)15-4-6-18-7-5-15/h4-7H2,1-3H3,(H,12,16)
• InChIKey: UTMLIUXCHQNFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)thiomorpholine-4-carboxamide
• IUPAC传统名: N-(3-methoxy-1,5-dimethylpyrazol-4-yl)thiomorpholine-4-carboxamide
• 别名: N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.335966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75011545
• LogD (pH = 7.4): 0.7496512
• Log P: 0.75012916
• 摩尔折射率: 85.581 cm^3
• 极化性: 27.113197 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.73
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2