N-(1,1-dioxo-1λ6-thian-4-yl)-3-(4-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 569151
• 分子式: C16H18FN3O3S
• 平均质量: 351.3958232
• 单一同位素质量: 351.10529067
• SMILES: c1(C(=O)N(C2CCS(=O)(=O)CC2)C)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H18FN3O3S/c1-20(13-6-8-24(22,23)9-7-13)16(21)15-10-14(18-19-15)11-2-4-12(17)5-3-11/h2-5,10,13H,6-9H2,1H3,(H,18,19)
• InChIKey: YMEXKZDXCUBFTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.403862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5111713
• LogD (pH = 7.4): 0.507066
• Log P: 0.51124436
• 摩尔折射率: 89.3053 cm^3
• 极化性: 35.121483 Å^3
• 极化表面积: 83.13 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: 1
• Log P: -0.6
• LOG S: -2.56
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3