N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 719368
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)Nc1c(nn(c1)C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCNCC1)Nc1cn(nc1C)C
• InChI: InChI=1S/C15H21N7O2/c1-11-13(9-20(2)19-11)18-14(23)10-22-15(24)7-12(8-17-22)21-5-3-16-4-6-21/h7-9,16H,3-6,10H2,1-2H3,(H,18,23)
• InChIKey: KFNSRANIPBIMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.117768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4874735
• LogD (pH = 7.4): -2.9966688
• Log P: -1.4620866
• 摩尔折射率: 103.164 cm^3
• 极化性: 33.241844 Å^3
• 极化表面积: 94.86 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: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.12
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4