1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one

• ChemBase编号: 404986
• 分子式: C20H19N7OS
• 平均质量: 405.47616
• 单一同位素质量: 405.13717926
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1C(c2n(ccc2)CC1)C)c1cnccc1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C20H19N7OS/c1-14-16-5-3-9-25(16)10-11-26(14)19(28)13-29-18-7-6-17-22-23-20(27(17)24-18)15-4-2-8-21-12-15/h2-9,12,14H,10-11,13H2,1H3
• InChIKey: QAEQABNUHKFAAD-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-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 6-{[2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]thio}-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.7136447
• LogD (pH = 7.4): 1.7223248
• Log P: 1.7224369
• 摩尔折射率: 134.4501 cm^3
• 极化性: 42.785313 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.681097
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.51
• LOG S: -5.09
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7