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

• ChemBase编号: 359095
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H16N6O3/c1-24-10-4-2-9(3-5-10)11-8-12(19-18-11)14(22)16-7-6-13-17-15(23)21-20-13/h2-5,8H,6-7H2,1H3,(H,16,22)(H,18,19)(H2,17,20,21,23)
• InChIKey: PFWNLLUVUWKZMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.503886
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.52521235
• LogD (pH = 7.4): 0.49485135
• Log P: 0.52563506
• 摩尔折射率: 86.1313 cm^3
• 极化性: 33.187088 Å^3
• 极化表面积: 120.5 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: 4
• Log P: -1.3
• LOG S: -1.79
• 极化表面积: 128.55 Å^2
• 可自由旋转的化学键: 6