6-[3-(1-methyl-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: 561319
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n[nH]c(=O)cc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H20N6O3/c1-23-19(28)25(14-7-3-2-4-8-14)17(22-23)13-6-5-11-24(12-13)18(27)15-9-10-16(26)21-20-15/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,21,26)
• InChIKey: METRVWHNWHGVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-methyl-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-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[3-(1-methyl-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: 9.696433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3008975
• LogD (pH = 7.4): 1.2989832
• Log P: 1.300922
• 摩尔折射率: 102.1687 cm^3
• 极化性: 38.105125 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: -1.55
• LOG S: -1.96
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 3