6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 445711
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H23N3O3/c27-20-11-10-19(24-25-20)23(29)26-12-2-4-16(13-26)22(28)18-9-8-15-7-6-14-3-1-5-17(18)21(14)15/h1,3,5,8-9,16H,2,4,6-7,10-13H2,(H,25,27)
• InChIKey: SEZSUIXDVXXBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7135546
• LogD (pH = 7.4): 2.713533
• Log P: 2.7135549
• 摩尔折射率: 109.5533 cm^3
• 极化性: 42.624134 Å^3
• 极化表面积: 78.84 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: 1
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3