N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 833145
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C13H22N4O3S/c1-4-5-17-11(3)12(10(2)15-17)14-13(18)16-6-8-21(19,20)9-7-16/h4-9H2,1-3H3,(H,14,18)
• InChIKey: XVOCMIRCWCTSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-(3,5-dimethyl-1-propylpyrazol-4-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 11.300996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37744287
• LogD (pH = 7.4): -0.37681895
• Log P: -0.37675852
• 摩尔折射率: 92.9101 cm^3
• 极化性: 31.183525 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.72
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3