4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 416925
• 分子式: C12H21N3O2S
• 平均质量: 271.37904
• 单一同位素质量: 271.13544793
• SMILES: S1(=O)(=O)CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCS(=O)(=O)CC1)(C)C
• InChI: InChI=1S/C12H21N3O2S/c1-12(2,3)11-8-10(13-14-11)9-15-4-6-18(16,17)7-5-15/h8H,4-7,9H2,1-3H3,(H,13,14)
• InChIKey: FHUZIOCGRYRRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.915048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42553017
• LogD (pH = 7.4): 0.42571023
• Log P: 0.42571267
• 摩尔折射率: 71.9111 cm^3
• 极化性: 28.61679 Å^3
• 极化表面积: 66.06 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: 0.3
• LOG S: -0.43
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3