2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 557098
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C16H17ClN4O3/c17-13-7-15-14(23-10-24-15)5-11(13)9-21-16(22)6-12(8-19-21)20-3-1-18-2-4-20/h5-8,18H,1-4,9-10H2
• InChIKey: IVEBSOGVIWRIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0070195
• LogD (pH = 7.4): -0.51642185
• Log P: 1.0181493
• 摩尔折射率: 90.4915 cm^3
• 极化性: 34.20583 Å^3
• 极化表面积: 66.4 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: 1
• Log P: 0.86
• LOG S: -2.48
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3