2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 566139
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H23N7O2/c28-19(22-11-16-6-2-3-7-18(16)27-15-21-14-24-27)13-26-20(29)10-17(12-23-26)25-8-4-1-5-9-25/h2-3,6-7,10,12,14-15H,1,4-5,8-9,11,13H2,(H,22,28)
• InChIKey: IFEJOYIQHIJMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.853308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47108394
• LogD (pH = 7.4): 0.47118005
• Log P: 0.47118127
• 摩尔折射率: 111.6457 cm^3
• 极化性: 41.216766 Å^3
• 极化表面积: 95.72 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: 1
• Log P: 0.45
• LOG S: -2.45
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6