2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[3-(oxolan-3-yl)propyl]acetamide

• ChemBase编号: 371733
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)NCCCC1COCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCNCC1)NCCCC1COCC1
• InChI: InChI=1S/C17H27N5O3/c23-16(19-4-1-2-14-3-9-25-13-14)12-22-17(24)10-15(11-20-22)21-7-5-18-6-8-21/h10-11,14,18H,1-9,12-13H2,(H,19,23)
• InChIKey: ICAVHEOCEJBOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[3-(oxolan-3-yl)propyl]acetamide
• IUPAC传统名: 2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]-N-[3-(oxolan-3-yl)propyl]acetamide
• 别名: 2-[6-oxo-4-(1-piperazinyl)-1(6H)-pyridazinyl]-N-[3-(tetrahydro-3-furanyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.278725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1976986
• LogD (pH = 7.4): -2.7071009
• Log P: -1.1725297
• 摩尔折射率: 96.0052 cm^3
• 极化性: 36.159588 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.67
• LOG S: -0.77
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7