N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 837845
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)COc1ccc2n(n1)cnn2)C
• InChI: InChI=1S/C19H23N5O3/c1-3-15-6-4-7-16(12-15)26-11-5-10-23(2)19(25)13-27-18-9-8-17-21-20-14-24(17)22-18/h4,6-9,12,14H,3,5,10-11,13H2,1-2H3
• InChIKey: SNZJETWFQJBQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.55568
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9096509
• LogD (pH = 7.4): 1.9096988
• Log P: 1.9096994
• 摩尔折射率: 113.5265 cm^3
• 极化性: 38.356583 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 9