2-[(2,3-dichloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 675645
• 分子式: C13H12Cl2FN3O
• 平均质量: 316.1582832
• 单一同位素质量: 315.0341456
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1c(c(ccc1F)Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1Cn1ncc(cc1=O)N(C)C)Cl)Cl
• InChI: InChI=1S/C13H12Cl2FN3O/c1-18(2)8-5-12(20)19(17-6-8)7-9-11(16)4-3-10(14)13(9)15/h3-6H,7H2,1-2H3
• InChIKey: OXTGBXPKKAJBMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dichloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(2,3-dichloro-6-fluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
• 别名: 2-(2,3-dichloro-6-fluorobenzyl)-5-(dimethylamino)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): 2.6775908
• LogD (pH = 7.4): 2.6775908
• Log P: 2.6775908
• 摩尔折射率: 78.9904 cm^3
• 极化性: 28.89598 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: 1.99
• LOG S: -3.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3