5-(dimethylamino)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 569910
• 分子式: C10H13N5O2
• 平均质量: 235.24252
• 单一同位素质量: 235.10692468
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1nonc1C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1nonc1C)C
• InChI: InChI=1S/C10H13N5O2/c1-7-9(13-17-12-7)6-15-10(16)4-8(5-11-15)14(2)3/h4-5H,6H2,1-3H3
• InChIKey: MGIPXSTUDCKLOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8715133
• LogD (pH = 7.4): -0.8715131
• Log P: -0.8715131
• 摩尔折射率: 63.6043 cm^3
• 极化性: 22.306099 Å^3
• 极化表面积: 74.83 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: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -1.68
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3