5-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 638861
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O2/c1-22-20(25)12-18(13-21-22)24-8-6-23(7-9-24)14-17-10-15-4-3-5-16(15)11-19(17)26-2/h10-13H,3-9,14H2,1-2H3
• InChIKey: VSVLCGUQERFKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-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): -0.02610541
• LogD (pH = 7.4): 1.6347163
• Log P: 2.0239334
• 摩尔折射率: 104.5589 cm^3
• 极化性: 38.797295 Å^3
• 极化表面积: 48.38 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: 1.91
• LOG S: -3.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4