2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 350822
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(c2nn(c(=O)cc2)C)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1ccc(=O)n(n1)C)C(C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)21(13(3)4)18(23)15-9-7-6-8-14(15)16-10-11-17(22)20(5)19-16/h6-13H,1-5H3
• InChIKey: GYYFQHHLHSAKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-(1-methyl-6-oxopyridazin-3-yl)benzamide
• 别名: N,N-diisopropyl-2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4283168
• LogD (pH = 7.4): 2.428317
• Log P: 2.428317
• 摩尔折射率: 92.8067 cm^3
• 极化性: 34.36928 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.94
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4