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

• ChemBase编号: 483231
• 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)NCCCSc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SCCCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H21N3O2S/c1-14-3-9-17(10-4-14)26-12-2-11-21-20(25)19-13-18(22-23-19)15-5-7-16(24)8-6-15/h3-10,13,24H,2,11-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: XROOSWRPQDPMAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.150115
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.9006805
• LogD (pH = 7.4): 3.893235
• Log P: 3.9007988
• 摩尔折射率: 107.1468 cm^3
• 极化性: 41.46169 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: 2.84
• LOG S: -3.73
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7