N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 690612
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)C1CCS(=O)(=O)CC1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C19H25N3O4S/c1-13(21-19(23)15-8-10-27(24,25)11-9-15)18-12-20-22(14(18)2)16-4-6-17(26-3)7-5-16/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,23)
• InChIKey: DYUMNHZDUXRAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.791299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76191324
• LogD (pH = 7.4): 0.7620063
• Log P: 0.7620075
• 摩尔折射率: 104.4738 cm^3
• 极化性: 41.08389 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: 0.59
• LOG S: -2.56
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5