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

• ChemBase编号: 656386
• 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(CCc2ccccc2)C)on1)C(=O)N
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1onc(n1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C17H18N6O3/c1-22(8-7-12-5-3-2-4-6-12)13-9-15(24)23(19-10-13)11-14-20-17(16(18)25)21-26-14/h2-6,9-10H,7-8,11H2,1H3,(H2,18,25)
• InChIKey: VLOQDOYVROIJIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9737036
• LogD (pH = 7.4): 0.97369915
• Log P: 0.97370386
• 摩尔折射率: 97.2144 cm^3
• 极化性: 34.725952 Å^3
• 极化表面积: 117.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.32
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 7