4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]benzamide

• ChemBase编号: 430429
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2CS(=O)(=O)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21N3O3S/c1-12-9-13(2)20(19-12)16-5-3-15(4-6-16)17(21)18-10-14-7-8-24(22,23)11-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: QAAWEMRFILUFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.408333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36062944
• LogD (pH = 7.4): 0.36192775
• Log P: 0.36194435
• 摩尔折射率: 94.0842 cm^3
• 极化性: 36.428772 Å^3
• 极化表面积: 81.06 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: 1
• Log P: 0.71
• LOG S: -2.34
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4