4-{3-[1-(dimethylamino)ethyl]phenyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 461921
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(c(=O)[nH]nc(c1)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1cc(C)n[nH]c1=O)C)C
• InChI: InChI=1S/C15H19N3O/c1-10-8-14(15(19)17-16-10)13-7-5-6-12(9-13)11(2)18(3)4/h5-9,11H,1-4H3,(H,17,19)
• InChIKey: WDVMHMBXTIWHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(dimethylamino)ethyl]phenyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-{3-[1-(dimethylamino)ethyl]phenyl}-6-methyl-2H-pyridazin-3-one
• 别名: 4-{3-[1-(dimethylamino)ethyl]phenyl}-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.613349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4922526
• LogD (pH = 7.4): 0.080884576
• Log P: 1.5992336
• 摩尔折射率: 77.851 cm^3
• 极化性: 29.46009 Å^3
• 极化表面积: 44.7 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: 1.54
• LOG S: -2.39
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3