2-methyl-5-{4-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 673489
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1c(=O)n(ncc1N1CCN(C(Cn2ncnc2)C)CC1)C
• Canonical SMILES: CC(N1CCN(CC1)c1cnn(c(=O)c1)C)Cn1ncnc1
• InChI: InChI=1S/C14H21N7O/c1-12(9-21-11-15-10-17-21)19-3-5-20(6-4-19)13-7-14(22)18(2)16-8-13/h7-8,10-12H,3-6,9H2,1-2H3
• InChIKey: OVXDNEYADGMMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8902159
• LogD (pH = 7.4): -1.1542652
• Log P: -0.5909177
• 摩尔折射率: 97.1872 cm^3
• 极化性: 31.21075 Å^3
• 极化表面积: 69.86 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: 0
• Log P: -0.86
• LOG S: -1.98
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4