2-methyl-5-(4-{[1-(pyridin-3-ylmethyl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 594788
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2n(Cc3cnccc3)ccc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1cccn1Cc1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-23-20(27)12-19(14-22-23)25-10-8-24(9-11-25)16-18-5-3-7-26(18)15-17-4-2-6-21-13-17/h2-7,12-14H,8-11,15-16H2,1H3
• InChIKey: CGGGPKFKLZVUIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2110738
• LogD (pH = 7.4): 0.5371222
• Log P: 0.9042811
• 摩尔折射率: 107.2032 cm^3
• 极化性: 39.804028 Å^3
• 极化表面积: 56.97 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.14
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5