6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 313361
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H23N3O3/c1-26-21(28)12-11-20(25-26)24(30)27-13-3-5-17(14-27)23(29)19-10-9-16-8-7-15-4-2-6-18(19)22(15)16/h2,4,6,9-12,17H,3,5,7-8,13-14H2,1H3
• InChIKey: IVMAZKWGJFQRBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.305553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0626328
• LogD (pH = 7.4): 3.0626328
• Log P: 3.0626328
• 摩尔折射率: 115.52 cm^3
• 极化性: 44.225464 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -4.89
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3