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

• ChemBase编号: 591709
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H24N4O2/c1-16-6-7-20(27-16)18-5-3-4-17(12-18)15-24-8-10-25(11-9-24)19-13-21(26)23(2)22-14-19/h3-7,12-14H,8-11,15H2,1-2H3
• InChIKey: WENWBNLKAJMTFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3079122
• LogD (pH = 7.4): 1.4452882
• Log P: 2.0809524
• 摩尔折射率: 107.8913 cm^3
• 极化性: 41.223904 Å^3
• 极化表面积: 52.29 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4