N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 860791
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1(c(c(cn1)C(NC(=O)C1CCS(=O)(=O)CC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-6-4-5-7-18(13)22-15(3)17(12-20-22)14(2)21-19(23)16-8-10-26(24,25)11-9-16/h4-7,12,14,16H,8-11H2,1-3H3,(H,21,23)
• InChIKey: NGFUFESAMRDMNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.130548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4330064
• LogD (pH = 7.4): 1.4330989
• Log P: 1.4331001
• 摩尔折射率: 103.0518 cm^3
• 极化性: 40.317635 Å^3
• 极化表面积: 81.06 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4