4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 398595
• 分子式: C12H19N3O3S
• 平均质量: 285.36256
• 单一同位素质量: 285.11471248
• SMILES: c1(C(=O)N2CCS(=O)(=O)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H19N3O3S/c1-3-4-15-10(2)11(9-13-15)12(16)14-5-7-19(17,18)8-6-14/h9H,3-8H2,1-2H3
• InChIKey: SUCNMPIVDCJXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(5-methyl-1-propylpyrazole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5616971
• LogD (pH = 7.4): -0.5616538
• Log P: -0.5616532
• 摩尔折射率: 83.8573 cm^3
• 极化性: 28.083473 Å^3
• 极化表面积: 72.27 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: 0
• Log P: -1.05
• LOG S: -1.7
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3