3,3-diethyl-1-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]urea

• ChemBase编号: 845776
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1n(c(=O)ccc1c1ccc(NC(=O)N(CC)CC)cc1)C
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1ccc(=O)n(n1)C)CC
• InChI: InChI=1S/C16H20N4O2/c1-4-20(5-2)16(22)17-13-8-6-12(7-9-13)14-10-11-15(21)19(3)18-14/h6-11H,4-5H2,1-3H3,(H,17,22)
• InChIKey: PYLKHOVRIBJFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]urea
• IUPAC传统名: 3,3-diethyl-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]urea
• 别名: N,N-diethyl-N'-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.094655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6486914
• LogD (pH = 7.4): 1.6486907
• Log P: 1.6486915
• 摩尔折射率: 88.4304 cm^3
• 极化性: 32.033092 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.0
• LOG S: -2.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4