2-methyl-5-(4-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 787265
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2oc(c3[nH]ncc3)cc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C17H20N6O2/c1-21-17(24)10-13(11-19-21)23-8-6-22(7-9-23)12-14-2-3-16(25-14)15-4-5-18-20-15/h2-5,10-11H,6-9,12H2,1H3,(H,18,20)
• InChIKey: ULPWUIGRHDIMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.222708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.171277
• LogD (pH = 7.4): -0.4620208
• Log P: 0.025577355
• 摩尔折射率: 96.184 cm^3
• 极化性: 36.270206 Å^3
• 极化表面积: 80.97 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.16
• 极化表面积: 83.19 Å^2
• 可自由旋转的化学键: 4