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

• ChemBase编号: 572844
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(C(=O)N(C2CCS(=O)(=O)CC2)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H21N3O4S/c1-20(13-7-9-25(22,23)10-8-13)17(21)16-11-15(18-19-16)12-3-5-14(24-2)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)
• InChIKey: WQUWLFGRWRIQBN-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-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-5-(4-methoxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-(4-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.430959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21079989
• LogD (pH = 7.4): 0.2069443
• Log P: 0.21087113
• 摩尔折射率: 95.5521 cm^3
• 极化性: 37.94999 Å^3
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.54
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 4