6-{3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 574790
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H26N4O2/c1-14-5-3-4-6-17(14)22-11-12-23(15(2)13-22)19(25)10-8-16-7-9-18(24)21-20-16/h3-6,15H,7-13H2,1-2H3,(H,21,24)
• InChIKey: OHQFVWRCQFFESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7026443
• LogD (pH = 7.4): 1.7110875
• Log P: 1.7112089
• 摩尔折射率: 97.8849 cm^3
• 极化性: 37.024334 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.23
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4