1-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 656016
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1C(c2n(c(cc2)C)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C16H18N6O2/c1-11-3-4-13-12(2)21(8-7-20(11)13)16(23)9-24-15-6-5-14-18-17-10-22(14)19-15/h3-6,10,12H,7-9H2,1-2H3
• InChIKey: TXEGMPVUYJRIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-[2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethoxy][1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 16.42689
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6402973
• LogD (pH = 7.4): 0.6403453
• Log P: 0.6403459
• 摩尔折射率: 100.2118 cm^3
• 极化性: 32.836197 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.46
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 3