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

• ChemBase编号: 676124
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C21H23N3O2S/c1-15-4-2-5-16(12-15)14-27-11-3-10-22-21(26)20-13-19(23-24-20)17-6-8-18(25)9-7-17/h2,4-9,12-13,25H,3,10-11,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: IAUAESFLCHFGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-{3-[(3-methylbenzyl)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): 4.143492
• LogD (pH = 7.4): 4.136047
• Log P: 4.1436105
• 摩尔折射率: 111.8834 cm^3
• 极化性: 43.32421 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.82
• LOG S: -3.81
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 8