2-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 742154
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CCCn1c(ncc1)C
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CCCn1ccnc1C
• InChI: InChI=1S/C16H24N6O/c1-14-17-4-7-20(14)5-3-6-22-16(23)12-15(13-18-22)21-10-8-19(2)9-11-21/h4,7,12-13H,3,5-6,8-11H2,1-2H3
• InChIKey: SRLAYOFGIXPMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[3-(2-methylimidazol-1-yl)propyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• 别名: 2-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-(4-methylpiperazin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8068764
• LogD (pH = 7.4): -1.2958863
• Log P: -0.4606026
• 摩尔折射率: 91.8485 cm^3
• 极化性: 33.91401 Å^3
• 极化表面积: 56.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.61
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5