4-(5-chloro-2-ethoxyphenyl)-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 472554
• 分子式: C13H13ClN2O2
• 平均质量: 264.70752
• 单一同位素质量: 264.06655535
• SMILES: c1(c(=O)[nH]nc(c1)C)c1c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1c1cc(C)n[nH]c1=O)Cl
• InChI: InChI=1S/C13H13ClN2O2/c1-3-18-12-5-4-9(14)7-10(12)11-6-8(2)15-16-13(11)17/h4-7H,3H2,1-2H3,(H,16,17)
• InChIKey: AADWFCNMMSKPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-ethoxyphenyl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-(5-chloro-2-ethoxyphenyl)-6-methyl-2H-pyridazin-3-one
• 别名: 4-(5-chloro-2-ethoxyphenyl)-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.591199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1743684
• LogD (pH = 7.4): 2.174124
• Log P: 2.1743715
• 摩尔折射率: 70.9061 cm^3
• 极化性: 26.808353 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.4
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3