2-[(2,5-difluorophenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 765925
• 分子式: C20H17F2N3O
• 平均质量: 353.3652864
• 单一同位素质量: 353.13396862
• SMILES: c1c(=O)n(ncc1N1Cc2c(CC1)cccc2)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2)F
• InChI: InChI=1S/C20H17F2N3O/c21-17-5-6-19(22)16(9-17)13-25-20(26)10-18(11-23-25)24-8-7-14-3-1-2-4-15(14)12-24/h1-6,9-11H,7-8,12-13H2
• InChIKey: QQHNIFASOAQLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,5-difluorophenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(2,5-difluorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-one
• 别名: 2-(2,5-difluorobenzyl)-5-(3,4-dihydro-2(1H)-isoquinolinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.376565
• LogD (pH = 7.4): 3.376565
• Log P: 3.376565
• 摩尔折射率: 97.5194 cm^3
• 极化性: 35.29093 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3