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

• ChemBase编号: 594241
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)COc1ccc2n(n1)cnn2)Cc1ccccc1OC
• InChI: InChI=1S/C18H21N5O3/c1-3-10-22(11-14-6-4-5-7-15(14)25-2)18(24)12-26-17-9-8-16-20-19-13-23(16)21-17/h4-9,13H,3,10-12H2,1-2H3
• InChIKey: GOGUUNLWDSQDEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.481125
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6937836
• LogD (pH = 7.4): 1.6938317
• Log P: 1.6938323
• 摩尔折射率: 108.8151 cm^3
• 极化性: 36.59292 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 8