3-(1-methyl-1H-imidazol-2-yl)-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine

• ChemBase编号: 426463
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2nnc(Oc3c(CN4CCN(CC4)C)cccc3)cc2)n(ccn1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C20H24N6O/c1-24-11-13-26(14-12-24)15-16-5-3-4-6-18(16)27-19-8-7-17(22-23-19)20-21-9-10-25(20)2/h3-10H,11-15H2,1-2H3
• InChIKey: BZKLZDNBBJQPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34702566
• LogD (pH = 7.4): 1.4238268
• Log P: 2.174891
• 摩尔折射率: 117.4926 cm^3
• 极化性: 41.105206 Å^3
• 极化表面积: 59.31 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: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.99
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5