2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]acetamide

• ChemBase编号: 535587
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1(nc(c(c1C)CC(=O)NCC1CS(=O)(=O)CC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H23N3O3S/c1-13-17(14(2)21(20-13)16-6-4-3-5-7-16)10-18(22)19-11-15-8-9-25(23,24)12-15/h3-7,15H,8-12H2,1-2H3,(H,19,22)
• InChIKey: IMNKXIGWSLGJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.313145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3412079
• LogD (pH = 7.4): 0.34209836
• Log P: 0.3421097
• 摩尔折射率: 98.1356 cm^3
• 极化性: 38.47791 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: 0.39
• LOG S: -2.17
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5