N-(oxan-2-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 539872
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)NCC1OCCCC1
• Canonical SMILES: O=C(COc1ccc2n(n1)cnn2)NCC1CCCCO1
• InChI: InChI=1S/C13H17N5O3/c19-12(14-7-10-3-1-2-6-20-10)8-21-13-5-4-11-16-15-9-18(11)17-13/h4-5,9-10H,1-3,6-8H2,(H,14,19)
• InChIKey: PMBLCRAYPGKVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-2-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-(oxan-2-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-(tetrahydro-2H-pyran-2-ylmethyl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.385809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1128669
• LogD (pH = 7.4): -0.11281897
• Log P: -0.11281832
• 摩尔折射率: 86.4257 cm^3
• 极化性: 28.20565 Å^3
• 极化表面积: 90.64 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: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.26
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5