3-methyl-6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyridazine

• ChemBase编号: 420767
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(CC(N(c2nnc(cc2)C)CC1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CCN1c1ccc(nn1)C)c1ccccc1C
• InChI: InChI=1S/C17H22N4/c1-13-6-4-5-7-16(13)20-10-11-21(15(3)12-20)17-9-8-14(2)18-19-17/h4-9,15H,10-12H2,1-3H3
• InChIKey: ZIZKTXLUEPSNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyridazine
• 别名: 3-methyl-6-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2426872
• LogD (pH = 7.4): 3.2774532
• Log P: 3.2779112
• 摩尔折射率: 89.1066 cm^3
• 极化性: 32.432076 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.58
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2