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

• ChemBase编号: 426456
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2n(c3ccc(cc3)OC)ccc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)n1cccc1CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H25N5O2/c1-23-21(27)14-19(15-22-23)25-12-10-24(11-13-25)16-18-4-3-9-26(18)17-5-7-20(28-2)8-6-17/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: QYTJPDSDLMIDOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31079486
• LogD (pH = 7.4): 1.4023802
• Log P: 1.8977675
• 摩尔折射率: 121.3076 cm^3
• 极化性: 42.13454 Å^3
• 极化表面积: 53.31 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: 2.04
• LOG S: -3.71
• 极化表面积: 55.53 Å^2
• 可自由旋转的化学键: 5