3-(2-hydroxyphenyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 639227
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C20H21N3O2S/c1-14-7-9-15(10-8-14)26-12-11-23(2)20(25)18-13-17(21-22-18)16-5-3-4-6-19(16)24/h3-10,13,24H,11-12H2,1-2H3,(H,21,22)
• InChIKey: WKVXRIAKRKQXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.805292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9083862
• LogD (pH = 7.4): 3.8920202
• Log P: 3.9086077
• 摩尔折射率: 107.3321 cm^3
• 极化性: 41.469326 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.13
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6