1-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 520153
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H23N3O3/c1-14(28)20-12-21(26-25-20)24(30)27-11-3-5-17(13-27)23(29)19-10-9-16-8-7-15-4-2-6-18(19)22(15)16/h2,4,6,9-10,12,17H,3,5,7-8,11,13H2,1H3,(H,25,26)
• InChIKey: USXWQLBSUGYQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.8374715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9728284
• LogD (pH = 7.4): 2.8434367
• Log P: 2.974772
• 摩尔折射率: 115.3009 cm^3
• 极化性: 43.98995 Å^3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.73
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4