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

• ChemBase编号: 739791
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nn(c(=O)cc2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C15H20N6O3/c1-3-21-13(16-17-15(21)24)10-6-8-20(9-7-10)14(23)11-4-5-12(22)19(2)18-11/h4-5,10H,3,6-9H2,1-2H3,(H,17,24)
• InChIKey: ZICZCQGSKXQNQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15613995
• LogD (pH = 7.4): -0.1564478
• Log P: -0.15613593
• 摩尔折射率: 87.2937 cm^3
• 极化性: 32.26778 Å^3
• 极化表面积: 97.68 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: 1
• Log P: -1.51
• LOG S: -1.64
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 3