3-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 520145
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCN(CC1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C18H17ClN4O2/c19-16-5-6-17(21-20-16)23-9-7-22(8-10-23)11-13-12-25-15-4-2-1-3-14(15)18(13)24/h1-6,12H,7-11H2
• InChIKey: LECUOHWLUCTGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}chromen-4-one
• 别名: 3-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8498479
• LogD (pH = 7.4): 2.4363408
• Log P: 2.4524832
• 摩尔折射率: 99.5813 cm^3
• 极化性: 36.522728 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.89
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3