2,6-dimethyl-4-{[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}phenyl acetate

• ChemBase编号: 763944
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1c(N2CCN(Cc3cc(c(c(c3)C)OC(=O)C)C)CC2)cn[nH]c1=O
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H24N4O3/c1-13-8-16(9-14(2)19(13)26-15(3)24)12-22-4-6-23(7-5-22)17-10-18(25)21-20-11-17/h8-11H,4-7,12H2,1-3H3,(H,21,25)
• InChIKey: ZNEKEWBYVXVOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-{[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl}phenyl acetate
• 别名: 2,6-dimethyl-4-{[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}phenyl acetate

理论计算性质

JChem

• Acid pKa: 10.380632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72723204
• LogD (pH = 7.4): 1.0109535
• Log P: 1.5843468
• 摩尔折射率: 101.5326 cm^3
• 极化性: 37.76867 Å^3
• 极化表面积: 74.24 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: 1.15
• LOG S: -2.78
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5