5-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 861156
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1c(N2CCN(Cc3c(OCC(=C)C)cccc3)CC2)cn[nH]c1=O
• Canonical SMILES: CC(=C)COc1ccccc1CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H24N4O2/c1-15(2)14-25-18-6-4-3-5-16(18)13-22-7-9-23(10-8-22)17-11-19(24)21-20-12-17/h3-6,11-12H,1,7-10,13-14H2,2H3,(H,21,24)
• InChIKey: ARPNAPHKPXWSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]-2H-pyridazin-3-one
• 别名: 5-(4-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperazin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.379981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24042292
• LogD (pH = 7.4): 1.4032459
• Log P: 1.7671828
• 摩尔折射率: 100.2257 cm^3
• 极化性: 37.59821 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6