3-(2-hydroxyphenyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 374051
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1ccccc1O)Cn1cncn1
• InChI: InChI=1S/C15H16N6O2/c1-10(7-21-9-16-8-17-21)18-15(23)13-6-12(19-20-13)11-4-2-3-5-14(11)22/h2-6,8-10,22H,7H2,1H3,(H,18,23)(H,19,20)
• InChIKey: UCBLMUPPMFPOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8144865
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.96043867
• LogD (pH = 7.4): 0.94464296
• Log P: 0.960894
• 摩尔折射率: 96.9284 cm^3
• 极化性: 32.58834 Å^3
• 极化表面积: 108.72 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: 5
• 质子供体: 3
• Log P: -1.12
• LOG S: -1.25
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5