N-(3-methyl-1-propyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide

• ChemBase编号: 473917
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: c1(NC(=O)N2CCSCC2)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N1CCSCC1)C
• InChI: InChI=1S/C12H20N4OS/c1-3-4-16-11(9-10(2)14-16)13-12(17)15-5-7-18-8-6-15/h9H,3-8H2,1-2H3,(H,13,17)
• InChIKey: XLHMJRJJKWYXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide
• IUPAC传统名: N-(5-methyl-2-propylpyrazol-3-yl)thiomorpholine-4-carboxamide
• 别名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.224702
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2132338
• LogD (pH = 7.4): 1.2137657
• Log P: 1.2137731
• 摩尔折射率: 86.772 cm^3
• 极化性: 28.235224 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3