N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 717639
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: N1=C(CCC(=O)N1CCNC(=O)c1cc(n2cnnc2)ccc1)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNC(=O)c1cccc(c1)n1cnnc1)c1ccccc1
• InChI: InChI=1S/C21H20N6O2/c28-20-10-9-19(16-5-2-1-3-6-16)25-27(20)12-11-22-21(29)17-7-4-8-18(13-17)26-14-23-24-15-26/h1-8,13-15H,9-12H2,(H,22,29)
• InChIKey: MVTFSVKMHIKVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.212044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90458095
• LogD (pH = 7.4): 0.90473807
• Log P: 0.9047401
• 摩尔折射率: 120.7588 cm^3
• 极化性: 41.208763 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: -0.14
• LOG S: -3.22
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 6