4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 596329
• 分子式: C12H21N3O2S
• 平均质量: 271.37904
• 单一同位素质量: 271.13544793
• SMILES: S1(=O)(=O)CCN(Cc2c(nn(c2)CCC)C)CC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H21N3O2S/c1-3-4-15-10-12(11(2)13-15)9-14-5-7-18(16,17)8-6-14/h10H,3-9H2,1-2H3
• InChIKey: HVUUSRMYEFKZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]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): 0.012155246
• LogD (pH = 7.4): 0.013542254
• Log P: 0.0135599645
• 摩尔折射率: 82.97 cm^3
• 极化性: 28.53729 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -0.15
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4