N-{[1-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 702480
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C18H20N6O4/c25-17(11-28-16-6-5-15-21-20-12-24(15)22-16)23-7-1-3-13(10-23)9-19-18(26)14-4-2-8-27-14/h2,4-6,8,12-13H,1,3,7,9-11H2,(H,19,26)
• InChIKey: HPVVGXUADQKQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30574557
• LogD (pH = 7.4): -0.3056977
• Log P: -0.305697
• 摩尔折射率: 111.0729 cm^3
• 极化性: 36.85559 Å^3
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.81
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6