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

• ChemBase编号: 830618
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C16H18N6O2/c1-3-22-15(17-9-18-22)10(2)19-16(24)13-8-12(20-21-13)11-6-4-5-7-14(11)23/h4-10,23H,3H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: IOCQSQUHFLPANZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4655523
• LogD (pH = 7.4): 1.4494684
• Log P: 1.4658098
• 摩尔折射率: 101.6027 cm^3
• 极化性: 34.345135 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: -0.51
• LOG S: -1.87
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5