3-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]propanamide

• ChemBase编号: 690278
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CCC(=O)N
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CCC(=O)N
• InChI: InChI=1S/C12H19N5O2/c1-15-4-6-16(7-5-15)10-8-12(19)17(14-9-10)3-2-11(13)18/h8-9H,2-7H2,1H3,(H2,13,18)
• InChIKey: VOIHVAHTKDUVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]propanamide
• IUPAC传统名: 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]propanamide
• 别名: 3-[4-(4-methyl-1-piperazinyl)-6-oxo-1(6H)-pyridazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.9531145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.975896
• LogD (pH = 7.4): -2.232814
• Log P: -1.6425005
• 摩尔折射率: 73.2081 cm^3
• 极化性: 26.9884 Å^3
• 极化表面积: 82.24 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: 4
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.11
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4