1-{1-methyl-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: 702232
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C15H16N6O2/c1-11-12-3-2-6-19(12)7-8-20(11)15(22)9-23-14-5-4-13-17-16-10-21(13)18-14/h2-6,10-11H,7-9H2,1H3
• InChIKey: ITSRHOINUDDICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-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-methyl-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-methyl-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: 16.426891
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44073597
• LogD (pH = 7.4): 0.44078395
• Log P: 0.44078454
• 摩尔折射率: 95.0621 cm^3
• 极化性: 31.079838 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: 0.88
• LOG S: -2.23
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 3