N-(1,1-dioxo-1λ6-thian-4-yl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 590400
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(C1CCS(=O)(=O)CC1)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N(C1CCS(=O)(=O)CC1)C)C
• InChI: InChI=1S/C14H23N3O3S/c1-10(2)12-9-13(17(4)15-12)14(18)16(3)11-5-7-21(19,20)8-6-11/h9-11H,5-8H2,1-4H3
• InChIKey: LFHFKMWBSSDAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16603898
• LogD (pH = 7.4): -0.16596586
• Log P: -0.16596493
• 摩尔折射率: 93.3336 cm^3
• 极化性: 31.739744 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: -1.25
• LOG S: -1.73
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3