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

• ChemBase编号: 663996
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H17N7O2/c27-17-11-15(25-26(17)14-6-2-1-3-7-14)19(28)21-10-8-16-22-18(24-23-16)13-5-4-9-20-12-13/h1-7,9,11-12,25H,8,10H2,(H,21,28)(H,22,23,24)
• InChIKey: KKIVYNKMUPBATR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.076225
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7243014
• LogD (pH = 7.4): -0.1543954
• Log P: 1.0560789
• 摩尔折射率: 125.0948 cm^3
• 极化性: 38.861782 Å^3
• 极化表面积: 115.9 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: 0.67
• LOG S: -2.51
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 6