5-(dimethylamino)-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 420618
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: c1c(=O)n(ncc1N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C14H16FN3O/c1-17(2)13-9-14(19)18(16-10-13)8-7-11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: MGQBOJCWAHPIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(4-fluorophenyl)ethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(4-fluorophenyl)ethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7581623
• LogD (pH = 7.4): 1.7581626
• Log P: 1.7581626
• 摩尔折射率: 74.1358 cm^3
• 极化性: 26.834085 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4