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

• ChemBase编号: 504815
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2=NN(C(=O)CC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O3/c1-23-16(26)8-7-15(22-23)18(27)24-11-9-13(10-12-24)17-20-21-19(28)25(17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,21,28)
• InChIKey: QCSBDDJPNLOPMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0195829
• LogD (pH = 7.4): 1.0172675
• Log P: 1.0196126
• 摩尔折射率: 101.2527 cm^3
• 极化性: 38.35278 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: -2.54
• LOG S: -1.13
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 3