N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 663847
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: c1(C(=O)N(C2CCS(=O)(=O)CC2)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H21N3O3S/c1-10(2)16-9-11(8-14-16)13(17)15(3)12-4-6-20(18,19)7-5-12/h8-10,12H,4-7H2,1-3H3
• InChIKey: VOWGVEPHTPRGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-1-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6874874
• LogD (pH = 7.4): -0.6874755
• Log P: -0.6874754
• 摩尔折射率: 88.8306 cm^3
• 极化性: 29.985586 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: -1.09
• LOG S: -1.76
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3