3-(2-hydroxyphenyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 574335
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccsc1
• InChI: InChI=1S/C17H17N3O2S/c1-11(8-12-6-7-23-10-12)18-17(22)15-9-14(19-20-15)13-4-2-3-5-16(13)21/h2-7,9-11,21H,8H2,1H3,(H,18,22)(H,19,20)
• InChIKey: CJQNKKMVIVVYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[1-(thiophen-3-yl)propan-2-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[1-methyl-2-(3-thienyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814997
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.211192
• LogD (pH = 7.4): 3.1951797
• Log P: 3.2114089
• 摩尔折射率: 91.2353 cm^3
• 极化性: 35.29755 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.15
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5