6-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 675258
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2n[nH]c(=O)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H18N6O3/c25-15-7-6-14(19-20-15)17(26)23-10-8-12(9-11-23)16-21-22-18(27)24(16)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,20,25)(H,22,27)
• InChIKey: SGDILNKUXBWEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.3621645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9212844
• LogD (pH = 7.4): 0.9170546
• Log P: 0.9213385
• 摩尔折射率: 97.426 cm^3
• 极化性: 36.274265 Å^3
• 极化表面积: 106.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.36
• LOG S: -2.02
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 3