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

• ChemBase编号: 350117
• 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)c1ccc(cc1)O)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C16H18N6O2/c1-2-22-10-18-21-15(22)7-8-17-16(24)14-9-13(19-20-14)11-3-5-12(23)6-4-11/h3-6,9-10,23H,2,7-8H2,1H3,(H,17,24)(H,19,20)
• InChIKey: VFMXUUOZWHNQHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1499405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.53719217
• LogD (pH = 7.4): 0.5299035
• Log P: 0.5374723
• 摩尔折射率: 91.7984 cm^3
• 极化性: 34.34776 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.43
• LOG S: -1.94
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6