5-(dimethylamino)-2-[2-(naphthalen-2-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 422228
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H17N3O2/c1-20(2)16-10-18(23)21(19-11-16)12-17(22)15-8-7-13-5-3-4-6-14(13)9-15/h3-11H,12H2,1-2H3
• InChIKey: FKZRFRSZLPUHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(naphthalen-2-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(naphthalen-2-yl)-2-oxoethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(2-naphthyl)-2-oxoethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.816458
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8240253
• LogD (pH = 7.4): 1.8240255
• Log P: 1.8240255
• 摩尔折射率: 90.9037 cm^3
• 极化性: 34.72502 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.73
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4