N-methyl-N-(3-{6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}phenyl)acetamide

• ChemBase编号: 3773
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: O=C(N(c1cc(c2n3nc(ccc3nn2)c2ccccc2)ccc1)C)C
• Canonical SMILES: CC(=O)N(c1cccc(c1)c1nnc2n1nc(cc2)c1ccccc1)C
• InChI: InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3
• InChIKey: ALBWBHNFOJJMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-{6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}phenyl)acetamide
• IUPAC传统名: N-methyl-N-(3-{6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}phenyl)acetamide
• 别名: N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide

登记号

• PubChem SID: 160967210; 46504540
• PubChem CID: 5287936

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8521116
• LogD (pH = 7.4): 2.852143
• Log P: 2.8521433
• 摩尔折射率: 121.8345 cm^3
• 极化性: 39.482273 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.99
• LOG S: -4.15
• 溶解度: 2.45e-02 g/l

详细说明

DrugBank - DB04154

Drug information: experimental