1-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 535401
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1=C(C(=O)NCc2noc(c2)CC(C)C)CCC(=O)N1C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1=NN(C(=O)CC1)C)C
• InChI: InChI=1S/C14H20N4O3/c1-9(2)6-11-7-10(17-21-11)8-15-14(20)12-4-5-13(19)18(3)16-12/h7,9H,4-6,8H2,1-3H3,(H,15,20)
• InChIKey: BASFUZSUFLTCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.601518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80186486
• LogD (pH = 7.4): 0.80186355
• Log P: 0.80186594
• 摩尔折射率: 77.1336 cm^3
• 极化性: 28.986631 Å^3
• 极化表面积: 87.8 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: 1
• Log P: -1.0
• LOG S: -1.79
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 5