N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 355052
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C21H18N6O2/c28-20-12-11-18(16-7-3-1-4-8-16)24-26(20)14-13-22-21(29)19-15-27(25-23-19)17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H,22,29)
• InChIKey: JGDQCNGUVFKQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.621098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5503886
• LogD (pH = 7.4): 2.5503657
• Log P: 2.5503888
• 摩尔折射率: 110.0109 cm^3
• 极化性: 40.96901 Å^3
• 极化表面积: 92.48 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: 1
• Log P: 1.28
• LOG S: -3.11
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6