5-({4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 401533
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nc(Cn2c(=O)cc(cn2)N(Cc2ccccc2)C)on1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H18N6O3/c1-18-17(25)16-20-14(26-21-16)11-23-15(24)8-13(9-19-23)22(2)10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,18,25)
• InChIKey: AMQYRWOTCHSEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.632994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93499094
• LogD (pH = 7.4): 0.93498886
• Log P: 0.9349912
• 摩尔折射率: 97.3561 cm^3
• 极化性: 34.796593 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.34
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6