6-chloro-2-{2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 659200
• 分子式: C24H22ClN3O3
• 平均质量: 435.90278
• 单一同位素质量: 435.13496926
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: Clc1ccc(=O)n(n1)CC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H22ClN3O3/c25-20-10-11-21(29)28(26-20)14-22(30)27-12-2-4-17(13-27)24(31)19-9-8-16-7-6-15-3-1-5-18(19)23(15)16/h1,3,5,8-11,17H,2,4,6-7,12-14H2
• InChIKey: NVBSXEPCZJTINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-{2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 6-chloro-2-{2-[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.528351
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.016893
• LogD (pH = 7.4): 3.016893
• Log P: 3.016893
• 摩尔折射率: 120.1171 cm^3
• 极化性: 46.070618 Å^3
• 极化表面积: 70.05 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: 0
• Log P: 1.66
• LOG S: -5.01
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4