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

• ChemBase编号: 648514
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H17N5O2/c1-12-18-19-15(23-12)11-21-16(22)8-14(9-17-21)20(2)10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
• InChIKey: HZHBHMXBXWAHBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22894332
• LogD (pH = 7.4): 0.22894356
• Log P: 0.22894356
• 摩尔折射率: 88.4703 cm^3
• 极化性: 31.812626 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.85
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5