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

• ChemBase编号: 563361
• 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)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CN(C(=O)c1cc([nH]n1)COc1ccccc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H21N3O4S/c1-20(14-7-9-25(22,23)10-8-14)17(21)16-11-13(18-19-16)12-24-15-5-3-2-4-6-15/h2-6,11,14H,7-10,12H2,1H3,(H,18,19)
• InChIKey: OCWLZGDNSMDCLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28810662
• LogD (pH = 7.4): 0.28724283
• Log P: 0.2881189
• 摩尔折射率: 95.0285 cm^3
• 极化性: 36.64035 Å^3
• 极化表面积: 92.36 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: -0.87
• LOG S: -2.42
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5