N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 574215
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: n1(ncc(c1)C(=O)NCC1CS(=O)(=O)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O4S/c1-23-15-5-3-2-4-14(15)19-10-13(9-18-19)16(20)17-8-12-6-7-24(21,22)11-12/h2-5,9-10,12H,6-8,11H2,1H3,(H,17,20)
• InChIKey: UISSQVJVJYOYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.307232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12666361
• LogD (pH = 7.4): -0.12665896
• Log P: -0.12665842
• 摩尔折射率: 90.8062 cm^3
• 极化性: 35.459747 Å^3
• 极化表面积: 90.29 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.23
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5