3-(1-methyl-1H-imidazol-2-yl)-6-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridazine

• ChemBase编号: 540083
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12c(noc1CCN(C2)c1nnc(c2n(ccn2)C)cc1)c1ccccc1
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-25-12-10-21-20(25)16-7-8-18(23-22-16)26-11-9-17-15(13-26)19(24-27-17)14-5-3-2-4-6-14/h2-8,10,12H,9,11,13H2,1H3
• InChIKey: NUYVMJFEPBMJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-6-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridazine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-6-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridazine
• 别名: 5-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8454945
• LogD (pH = 7.4): 2.8473897
• Log P: 2.8474138
• 摩尔折射率: 115.2039 cm^3
• 极化性: 39.77887 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3