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

• ChemBase编号: 592001
• 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)c1ccc(cc1)O)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H21N3O2S/c1-14-4-2-3-5-16(14)13-26-11-10-21-20(25)19-12-18(22-23-19)15-6-8-17(24)9-7-15/h2-9,12,24H,10-11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: JKVWKPOOBQJJCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149764
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.927625
• LogD (pH = 7.4): 3.9201734
• Log P: 3.9277434
• 摩尔折射率: 107.172 cm^3
• 极化性: 41.480297 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.65
• LOG S: -3.56
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7