2-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 481034
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(sc(nc1C)C)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: Cc1nc(c(s1)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C12H16N4OS/c1-8-11(18-9(2)14-8)7-16-12(17)5-10(6-13-16)15(3)4/h5-6H,7H2,1-4H3
• InChIKey: CYZVJBMQQAUEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(dimethylamino)pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37092793
• LogD (pH = 7.4): 0.37244722
• Log P: 0.37246662
• 摩尔折射率: 73.1891 cm^3
• 极化性: 26.6548 Å^3
• 极化表面积: 48.8 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: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3