2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 753058
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)CC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H23N3O3S/c1-13-4-3-5-15(8-13)11-21-17(9-14(2)20-21)19-18(22)10-16-6-7-25(23,24)12-16/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H,19,22)
• InChIKey: VXBQUVSBSZERNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.498358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2186342
• LogD (pH = 7.4): 1.2192138
• Log P: 1.2192215
• 摩尔折射率: 109.3253 cm^3
• 极化性: 37.73123 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.29
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5