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

• ChemBase编号: 586653
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1ccc(=O)[nH]n1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O2/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/h3-7,9,15H,8,10-13H2,1-2H3,(H,21,24)
• InChIKey: JTQLLKDMCVMGAC-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-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.502822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8281162
• LogD (pH = 7.4): 1.8361994
• Log P: 1.8366108
• 摩尔折射率: 98.9549 cm^3
• 极化性: 36.780994 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: 1.2
• LOG S: -2.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4